{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 337994
• 分子式: C16H22N4
• 平均质量: 270.37268
• 单一同位素质量: 270.18444672
• SMILES: c1(n[nH]c2c1CCCCC2)CN(Cc1ccncc1)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCCC2)Cc1ccncc1
• InChI: InChI=1S/C16H22N4/c1-20(11-13-7-9-17-10-8-13)12-16-14-5-3-2-4-6-15(14)18-19-16/h7-10H,2-6,11-12H2,1H3,(H,18,19)
• InChIKey: ABPWEJFHGTUKGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)(pyridin-4-ylmethyl)amine
• 别名: (1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)methyl(pyridin-4-ylmethyl)amine

理论计算性质

JChem

• 摩尔折射率: 82.3363 cm^3
• 极化性: 31.204979 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.422965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2083473
• LogD (pH = 7.4): 2.382697
• Log P: 2.4680157

Provided by Chembridge

• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -1.17