6-(4H-1,2,4-triazol-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyridine-3-carboxamide

• ChemBase编号: 863193
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: n1(c2ncc(C(=O)NCc3cc(c(c(c3)OC)OC)OC)cc2)cnnc1
• Canonical SMILES: COc1cc(CNC(=O)c2ccc(nc2)n2cnnc2)cc(c1OC)OC
• InChI: InChI=1S/C18H19N5O4/c1-25-14-6-12(7-15(26-2)17(14)27-3)8-20-18(24)13-4-5-16(19-9-13)23-10-21-22-11-23/h4-7,9-11H,8H2,1-3H3,(H,20,24)
• InChIKey: WLKALKBJPLMSBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4H-1,2,4-triazol-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(1,2,4-triazol-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyridine-3-carboxamide
• 别名: 6-(4H-1,2,4-triazol-4-yl)-N-(3,4,5-trimethoxybenzyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.378209
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.4781027
• LogD (pH = 7.4): 0.47851413
• Log P: 0.47851944
• 摩尔折射率: 110.3565 cm^3
• 极化性: 36.855793 Å^3
• 极化表面积: 100.39 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: 7
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.43
• 极化表面积: 100.39 Å^2
• 可自由旋转的化学键: 7