1-[(4-chlorophenyl)methyl]-N-methyl-N-(quinolin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 460348
• 分子式: C21H18ClN5O
• 平均质量: 391.85352
• 单一同位素质量: 391.1199879
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N(Cc1c2c(ncc1)cccc2)C
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)N(Cc1ccnc2c1cccc2)C
• InChI: InChI=1S/C21H18ClN5O/c1-26(13-16-10-11-23-19-5-3-2-4-18(16)19)21(28)20-14-27(25-24-20)12-15-6-8-17(22)9-7-15/h2-11,14H,12-13H2,1H3
• InChIKey: BXIJEFKASBXSRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8831174
• LogD (pH = 7.4): 3.9143045
• Log P: 3.9147184
• 摩尔折射率: 119.7695 cm^3
• 极化性: 42.201138 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.63
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5