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

• ChemBase编号: 787749
• 分子式: C22H22ClN5O
• 平均质量: 407.89598
• 单一同位素质量: 407.15128803
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N(CCn1c(cc2c1cccc2)C)C
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)N(CCn1c(C)cc2c1cccc2)C
• InChI: InChI=1S/C22H22ClN5O/c1-16-13-18-5-3-4-6-21(18)28(16)12-11-26(2)22(29)20-15-27(25-24-20)14-17-7-9-19(23)10-8-17/h3-10,13,15H,11-12,14H2,1-2H3
• InChIKey: HJMTYPPVLXUDCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-methyl-N-[2-(2-methylindol-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-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): 4.356311
• LogD (pH = 7.4): 4.356311
• Log P: 4.356311
• 摩尔折射率: 126.4575 cm^3
• 极化性: 44.3958 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: 4.18
• LOG S: -6.28
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6