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

• ChemBase编号: 545068
• 分子式: C16H22N4O4
• 平均质量: 334.37028
• 单一同位素质量: 334.1641052
• SMILES: n1(c(nnc1)CCC(=O)NCc1cc(c(c(c1)OC)OC)OC)C
• Canonical SMILES: COc1cc(CNC(=O)CCc2nncn2C)cc(c1OC)OC
• InChI: InChI=1S/C16H22N4O4/c1-20-10-18-19-14(20)5-6-15(21)17-9-11-7-12(22-2)16(24-4)13(8-11)23-3/h7-8,10H,5-6,9H2,1-4H3,(H,17,21)
• InChIKey: YXDPXVUDZCAKDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.885948
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.26605344
• LogD (pH = 7.4): -0.26588175
• Log P: -0.26587954
• 摩尔折射率: 90.1808 cm^3
• 极化性: 33.806034 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: 6
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.66
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 8