2-(1-methyl-1H-pyrazol-4-yl)ethan-1-amine dihydrochloride

• ChemBase编号: 310340
• 分子式: C6H13Cl2N3
• 平均质量: 198.09352
• 单一同位素质量: 197.04865279
• SMILES: n1n(cc(c1)CCN)C.Cl.Cl
• Canonical SMILES: NCCc1cnn(c1)C.Cl.Cl
• InChI: InChI=1S/C6H11N3.2ClH/c1-9-5-6(2-3-7)4-8-9;;/h4-5H,2-3,7H2,1H3;2*1H
• InChIKey: YNSWHCYQDWIUEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrazol-4-yl)ethan-1-amine dihydrochloride
• IUPAC传统名: 2-(1-methylpyrazol-4-yl)ethanamine dihydrochloride
• 别名: [2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine dihydrochloride

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.1859288
• LogD (pH = 7.4): -2.3731651
• Log P: -0.18446448
• 摩尔折射率: 48.1898 cm^3
• 极化性: 14.025199 Å^3
• 极化表面积: 43.84 Å^2