1-[(4-chlorophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 460806
• 分子式: C20H21ClN4O4
• 平均质量: 416.85814
• 单一同位素质量: 416.12513285
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)NCc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)c2nnn(c2)Cc2ccc(cc2)Cl)cc(c1OC)OC
• InChI: InChI=1S/C20H21ClN4O4/c1-27-17-8-14(9-18(28-2)19(17)29-3)10-22-20(26)16-12-25(24-23-16)11-13-4-6-15(21)7-5-13/h4-9,12H,10-11H2,1-3H3,(H,22,26)
• InChIKey: BWIBDIHLUXBHIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-(3,4,5-trimethoxybenzyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.685367
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0603735
• LogD (pH = 7.4): 3.060354
• Log P: 3.0603738
• 摩尔折射率: 120.3411 cm^3
• 极化性: 41.381355 Å^3
• 极化表面积: 87.5 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: 7
• 质子供体: 1
• Log P: 2.47
• LOG S: -5.38
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 5