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949898-66-2 分子结构
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1-methyl-N-[4-(piperidine-1-sulfonyl)phenyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

ChemBase编号:154676
分子式:C17H19F3N4O3S
平均质量:416.4179696
单一同位素质量:416.11299615
SMILES和InChIs

SMILES:
Cn1c(cc(n1)C(F)(F)F)C(=O)Nc1ccc(cc1)S(=O)(=O)N1CCCCC1
Canonical SMILES:
O=C(c1cc(nn1C)C(F)(F)F)Nc1ccc(cc1)S(=O)(=O)N1CCCCC1
InChI:
InChI=1S/C17H19F3N4O3S/c1-23-14(11-15(22-23)17(18,19)20)16(25)21-12-5-7-13(8-6-12)28(26,27)24-9-3-2-4-10-24/h5-8,11H,2-4,9-10H2,1H3,(H,21,25)
InChIKey:
OJDLQNVQEAZKSL-UHFFFAOYSA-N

引用这个纪录

CBID:154676 http://www.chembase.cn/molecule-154676.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
1-methyl-N-[4-(piperidine-1-sulfonyl)phenyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
IUPAC传统名
2-methyl-N-[4-(piperidine-1-sulfonyl)phenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
别名
1-Methyl-N-[4-(1-piperidinylsulfonyl)phenyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 16122506
SID 24769845;
AS-136A
CAS号
949898-66-2
MDL号
MFCD16875415
PubChem SID
162248814
PubChem CID
16122506

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
Sigma Aldrich
A6486 external link 加入购物车 请登录
数据来源 数据ID
PubChem 16122506 external link

理论计算性质

理论计算性质

JChem
质子供体 LogD (pH = 5.5) 2.5804372 
LogD (pH = 7.4) 2.5802593  Log P 2.5804396 
摩尔折射率 110.0674 cm3 极化性 36.553566 Å3
极化表面积 84.3 Å2 可自由旋转的化学键
里宾斯基五规则 true  Acid pKa 10.759642 
质子受体

分子性质

分子性质

理化性质 安全信息 产品相关信息 生物活性(PubChem)
溶解度
DMSO: >10 mg/mL expand 查看数据来源
外观
white to off-white powder expand 查看数据来源
保存条件
desiccated expand 查看数据来源
欧盟危险性物质标志
有害性(Harmful) 有害性(Harmful) (Xn) expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
德国WGK号
3 expand 查看数据来源
危险公开号
22-36 expand 查看数据来源
安全公开号
26 expand 查看数据来源
GHS危险品标识
GHS07 expand 查看数据来源
GHS警示词
Warning expand 查看数据来源
GHS危险声明
H302-H319 expand 查看数据来源
GHS警示性声明
P305 + P351 + P338 expand 查看数据来源
保存温度
2-8°C expand 查看数据来源
纯度
≥98% (HPLC) expand 查看数据来源
Empirical Formula (Hill Notation)
C17H19F3N4O3S expand 查看数据来源

详细说明

详细说明

Sigma Aldrich Sigma Aldrich
Sigma Aldrich -  A6486 external link
Application
AS-136A is a small molecule developed as part of the NIH Probes effort. AS-136A is a potent measles virus (MeV) RNA-dependent RNA polymerase (RdRp) inhibitor. AS-136A is very stable, decreases virus titer after 24 hours in physiological conditions, and serves as a positive control in MeV inhibitory assays.
Biochem/physiol Actions
AS-136A is a potent measles virus RdRp inhibitor. Measles virus (MV) is a member of the paramyxovirus family. Ribavirin (R9644) is the only drug available for treatment of paramyxoviruses, and it has limited efficacy against MV. A series of small molecules has been developed to inhibit viral RNA-dependent RNA polymerase (RdRp), a protein vital to infection leading to the development of AS-136A, a very potent RdRp inhibitor. AS-136A has high stability and continues to decrease virus titer after 24 hours in physiologic conditions. AS-136A is now used as a positive control in experiments assaying MV inhibition. This compound is a product of the NIH Probes effort, also known as SID 24769845.

参考文献

参考文献

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专利

专利

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