1-(2-cyclohexylethyl)-N-[2-(1H-indol-3-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 745454
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCC1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H27N5O/c27-21(22-12-10-17-14-23-19-9-5-4-8-18(17)19)20-15-26(25-24-20)13-11-16-6-2-1-3-7-16/h4-5,8-9,14-16,23H,1-3,6-7,10-13H2,(H,22,27)
• InChIKey: CGDHVBRIMMLMFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-N-[2-(1H-indol-3-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-cyclohexylethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-cyclohexylethyl)-N-[2-(1H-indol-3-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.728217
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0731907
• LogD (pH = 7.4): 4.073173
• Log P: 4.073191
• 摩尔折射率: 117.7986 cm^3
• 极化性: 41.506855 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.32
• LOG S: -4.7
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7