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

• ChemBase编号: 631549
• 分子式: C20H21ClN4O3
• 平均质量: 400.85874
• 单一同位素质量: 400.13021823
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCCc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CCNC(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C20H21ClN4O3/c1-27-16-8-7-14(19(11-16)28-2)9-10-22-20(26)18-13-25(24-23-18)12-15-5-3-4-6-17(15)21/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,26)
• InChIKey: WQRSGKFJXMNOMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.718543
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.506706
• LogD (pH = 7.4): 3.5066879
• Log P: 3.5067062
• 摩尔折射率: 118.6329 cm^3
• 极化性: 40.67601 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.31
• LOG S: -5.15
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 6