2-(1H-pyrazol-3-yl)ethan-1-amine

• ChemBase编号: 157
• 分子式: C5H9N3
• 平均质量: 111.14506
• 单一同位素质量: 111.0796473
• SMILES: [nH]1nccc1CCN
• Canonical SMILES: NCCc1ccn[nH]1
• InChI: InChI=1S/C5H9N3/c6-3-1-5-2-4-7-8-5/h2,4H,1,3,6H2,(H,7,8)
• InChIKey: JXDFEQONERDKSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-pyrazol-3-yl)ethan-1-amine; 2-(1H-pyrazol-5-yl)ethan-1-amine
• IUPAC传统名: histalog; betazole; ametazole
• 商标名: Histalog
• 别名: 2-(1H-pyrazol-5-yl)ethanamine; Betazolo [DCIT]; Betazolum [INN-Latin]; Betazol [INN-Spanish]; Ametazole; Betazole

登记号

• CAS号: 105-20-4
• MDL号: MFCD10697816
• PubChem SID: 160963620; 46506808
• PubChem CID: 7741
• CHEBI ID: 59170
• ATC码: V04CG02
• CHEMBL: 1201323
• Chemspider ID: 7455
• 美国药典/FDA物质标识码: 1C065P542O
• 维基百科标题: Betazole

理论计算性质

JChem

• Acid pKa: 15.157824
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -3.2725081
• LogD (pH = 7.4): -2.3841794
• Log P: -0.27831712
• 摩尔折射率: 32.396 cm^3
• 极化性: 12.26278 Å^3
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.64
• LOG S: 0.15
• 溶解度: 1.56e+02 g/l

分子性质

理化性质

• 疏水性(logP): 0.1

产品相关信息

• 纯度: 98%

详细说明

DrugBank - DB00272

• Drug Groups: approved
• Description: A histamine H2 agonist used clinically to test gastric secretory function. [PubChem]
• Indication: For use clinically to test gastric secretory function.
• Pharmacology: Betazole is a histamine H2 agonist used in a test for measuring maximal production of gastric acidity or anacidity. This measurement can be used to diagnose diseases such as Zollinger-Ellison syndrome, whereby the volume of gastric and basal secretions is measured following betazole administration (greater than 60% of the maximal acid secretion following betazole stimulation). In another test, gastritis can be diagnosed given late absence of gastric acid which is unresponsive to betazole stimulation. Betazole can be used as a gastric secretory stimulant instead of histamine with the advantage of not provoking side effects and thus not requiring the use of antihistaminic compounds.
• Affected Organisms: Humans and other mammals
• Absorption: Rapid and complete.
• Protein Binding: > 99%
• External Links: Wikipedia