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23092-17-3 分子结构
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7-chloro-5-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one

ChemBase编号:680
分子式:C17H12ClF3N2O
平均质量:352.7381896
单一同位素质量:352.05902535
SMILES和InChIs

SMILES:
Clc1cc2c(N(CC(F)(F)F)C(=O)CN=C2c2ccccc2)cc1
Canonical SMILES:
Clc1ccc2c(c1)C(=NCC(=O)N2CC(F)(F)F)c1ccccc1
InChI:
InChI=1S/C17H12ClF3N2O/c18-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)22-9-15(24)23(14)10-17(19,20)21/h1-8H,9-10H2
InChIKey:
WYCLKVQLVUQKNZ-UHFFFAOYSA-N

引用这个纪录

CBID:680 http://www.chembase.cn/molecule-680.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
7-chloro-5-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one
IUPAC传统名
halazepam
商标名
Pacinone
Paxipam
别名
Halazepamum [INN-Latin]
Halazepam
7-Chloro-1,3-dihydro-5-phenyl-1-(2,2,2-trifluoroethyl)-2H-1,4-benzodiazepin-2-one
7-Chloro-1-(2,2,2-trifluoroethyl)-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepin-2-one
7-Chloro-1-(2,2,2-trifluoroethyl)-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one
Paxipam
Sch 12041
Schering 12041
9-chloro- 6-phenyl- 2-(2,2,2-trifluoroethyl)- 2,5-diazabicyclo[5.4.0] undeca- 5,8,10,12-tetraen -3-one
CAS号
23092-17-3
PubChem SID
46508415
160964143
PubChem CID
31640
ATC码
N05BA13
CHEMBL
970
Chemspider ID
29343
DrugBank ID
DB00801
KEGG ID
D00338
美国药典/FDA物质标识码
320YC168LF
维基百科标题
Halazepam
Medline Plus
a684001

数据来源

数据来源

所有数据来源 商品来源 非商品来源
数据来源 数据ID 价格
TRC
H101500 external link 加入购物车 请登录

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 18.878328  质子受体
质子供体 LogD (pH = 5.5) 4.030893 
LogD (pH = 7.4) 4.031179  Log P 4.031183 
摩尔折射率 85.262 cm3 极化性 31.457148 Å3
极化表面积 32.67 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P 3.52  LOG S -5.32 
溶解度 1.70e-03 g/l 

分子性质

分子性质

理化性质 安全信息 药理学性质 产品相关信息 生物活性(PubChem)
疏水性(logP)
4.3 expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
给药途径
Oral expand 查看数据来源
排泄
Renal expand 查看数据来源
代谢
Hepatic expand 查看数据来源
法定药品分级
Schedule IV (US) expand 查看数据来源
质检报告
下载链接 expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank Wikipedia Wikipedia TRC TRC
DrugBank -  DB00801 external link
Item Information
Drug Groups illicit; approved
Description Halazepam is a benzodiazepine derivative. It possesses anxiolytic, anticonvulsant, sedative and skeletal muscle relaxant properties. It is a trifluoromethyl derivative of nordazepam. While its structure may be similar to chlordiazepoxide and diazepam, it has both less toxicity and less tendency to cause paradoxical hostility and aggression than either of them. [Wikipedia]
Indication Used to relieve anxiety, nervousness, and tension associated with anxiety disorders.
Affected Organisms
Humans and other mammals
Biotransformation Hepatic.
References
Fann WE, Pitts WM, Wheless JC: Pharmacology, efficacy, and adverse effects of halazepam, a new benzodiazepine. Pharmacotherapy. 1982 Mar-Apr;2(2):72-9. [Pubmed]
External Links
Wikipedia
Drugs.com
Toronto Research Chemicals -  H101500 external link
A benzodiazepine derivative that possesses anxiolytic, anticonvulsant, sedative and skeletal muscle relaxant properties. It is a precursor to Desmethyldiazepam (D291595) and is equal to or more effective than Diazepam (D416855) with a lower frequency of s

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • Fann WE, Pitts WM, Wheless JC: Pharmacology, efficacy, and adverse effects of halazepam, a new benzodiazepine. Pharmacotherapy. 1982 Mar-Apr;2(2):72-9. Pubmed
  • Fann, W.E. et al.: Pharmacother., 2, 72 (1982)
  • Greenblatt, D.J. et al.: Lancet, 1, 1358 (1982)
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专利

专利

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