3-(4H-1,2,4-triazol-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide

• ChemBase编号: 428197
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: n1(c2cc(C(=O)NCc3cc(c(c(c3)OC)OC)OC)ccc2)cnnc1
• Canonical SMILES: COc1c(OC)cc(cc1OC)CNC(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C19H20N4O4/c1-25-16-7-13(8-17(26-2)18(16)27-3)10-20-19(24)14-5-4-6-15(9-14)23-11-21-22-12-23/h4-9,11-12H,10H2,1-3H3,(H,20,24)
• InChIKey: JQWVNCWUDAYAHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4H-1,2,4-triazol-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
• IUPAC传统名: 3-(1,2,4-triazol-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
• 别名: 3-(4H-1,2,4-triazol-4-yl)-N-(3,4,5-trimethoxybenzyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.1921015
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1015985
• LogD (pH = 7.4): 1.1017326
• Log P: 1.1017343
• 摩尔折射率: 112.1999 cm^3
• 极化性: 38.37117 Å^3
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.16
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 7