3-(pyridin-3-yl)-1H-pyrazol-5-amine dihydrochloride

• ChemBase编号: 144326
• 分子式: C8H10Cl2N4
• 平均质量: 233.0978
• 单一同位素质量: 232.0282517
• SMILES: c1cc(cnc1)c1cc([nH]n1)N.Cl.Cl
• Canonical SMILES: Nc1[nH]nc(c1)c1cccnc1.Cl.Cl
• InChI: InChI=1S/C8H8N4.2ClH/c9-8-4-7(11-12-8)6-2-1-3-10-5-6;;/h1-5H,(H3,9,11,12);2*1H
• InChIKey: JSDFQCJHQPWKLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyridin-3-yl)-1H-pyrazol-5-amine dihydrochloride
• IUPAC传统名: 5-(pyridin-3-yl)-2H-pyrazol-3-amine dihydrochloride
• 别名: 3-Pyridin-3-yl-1H-pyrazol-5-amine dihydrochloride

登记号

• MDL号: MFCD09870073
• PubChem SID: 162238541
• PubChem CID: 44827671

理论计算性质

• Acid pKa: 14.104448
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.33207455
• LogD (pH = 7.4): 0.35292488
• Log P: 0.3531981
• 摩尔折射率: 46.3064 cm^3
• 极化性: 18.333256 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C8H10Cl2N4

详细说明

Sigma Aldrich - CBR00964

Analysis Note
may contain up to 0.5 eq water
Other Notes
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