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

• ChemBase编号: 748925
• 分子式: C20H16ClN5O
• 平均质量: 377.82694
• 单一同位素质量: 377.10433784
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCc1cc2c(nc1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCc1cnc2c(c1)cccc2
• InChI: InChI=1S/C20H16ClN5O/c21-17-7-3-1-6-16(17)12-26-13-19(24-25-26)20(27)23-11-14-9-15-5-2-4-8-18(15)22-10-14/h1-10,13H,11-12H2,(H,23,27)
• InChIKey: DYJNVSIFWGLUTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.643436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6716456
• LogD (pH = 7.4): 3.6907701
• Log P: 3.6910422
• 摩尔折射率: 114.8728 cm^3
• 极化性: 40.36499 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 3.06
• LOG S: -5.51
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5