4-(5-{[carbamoyl(methyl)amino]methyl}-1-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 597188
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1c(n(nc1c1ccc(C(=O)N)cc1)Cc1c(C)cccc1)CN(C(=O)N)C
• Canonical SMILES: NC(=O)N(Cc1nc(nn1Cc1ccccc1C)c1ccc(cc1)C(=O)N)C
• InChI: InChI=1S/C20H22N6O2/c1-13-5-3-4-6-16(13)11-26-17(12-25(2)20(22)28)23-19(24-26)15-9-7-14(8-10-15)18(21)27/h3-10H,11-12H2,1-2H3,(H2,21,27)(H2,22,28)
• InChIKey: AFFSQETXEPOEBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[carbamoyl(methyl)amino]methyl}-1-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: 4-(5-{[carbamoyl(methyl)amino]methyl}-1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl)benzamide
• 别名: 4-[5-{[(aminocarbonyl)(methyl)amino]methyl}-1-(2-methylbenzyl)-1H-1,2,4-triazol-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 13.899131
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1727629
• LogD (pH = 7.4): 2.1727679
• Log P: 2.1727679
• 摩尔折射率: 129.0964 cm^3
• 极化性: 40.350376 Å^3
• 极化表面积: 120.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.43
• 极化表面积: 120.13 Å^2
• 可自由旋转的化学键: 6