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

• ChemBase编号: 376144
• 分子式: C21H20ClN5O
• 平均质量: 393.8694
• 单一同位素质量: 393.13563797
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)N(CCn1ccc2c1cccc2)C
• InChI: InChI=1S/C21H20ClN5O/c1-25(12-13-26-11-10-17-4-2-3-5-20(17)26)21(28)19-15-27(24-23-19)14-16-6-8-18(22)9-7-16/h2-11,15H,12-14H2,1H3
• InChIKey: XVSLRDOYGNXICM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1567492
• LogD (pH = 7.4): 4.1567497
• Log P: 4.1567497
• 摩尔折射率: 121.3078 cm^3
• 极化性: 42.63342 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.68
• LOG S: -5.34
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6