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

• ChemBase编号: 439480
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNC(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C19H19ClN4O2/c1-26-18-9-5-3-6-14(18)10-11-21-19(25)17-13-24(23-22-17)12-15-7-2-4-8-16(15)20/h2-9,13H,10-12H2,1H3,(H,21,25)
• InChIKey: AMXYYAXLSWVKCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.718543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6643772
• LogD (pH = 7.4): 3.664359
• Log P: 3.6643775
• 摩尔折射率: 112.1697 cm^3
• 极化性: 38.138794 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.22
• LOG S: -5.3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6