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

• ChemBase编号: 455830
• 分子式: C20H18ClN5O
• 平均质量: 379.84282
• 单一同位素质量: 379.1199879
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H18ClN5O/c21-17-7-3-1-5-15(17)12-26-13-19(24-25-26)20(27)22-10-9-14-11-23-18-8-4-2-6-16(14)18/h1-8,11,13,23H,9-10,12H2,(H,22,27)
• InChIKey: BMNGEJYXRJBCNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.718533
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9208105
• LogD (pH = 7.4): 3.9207923
• Log P: 3.920811
• 摩尔折射率: 116.793 cm^3
• 极化性: 40.79664 Å^3
• 极化表面积: 75.6 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 3.29
• LOG S: -5.9
• 极化表面积: 75.6 Å^2