N-{[1-(3-methylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}acetamide

• ChemBase编号: 834987
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1(c(nc(n1)CC(C)C)CNC(=O)C)c1cc(ccc1)C
• Canonical SMILES: CC(Cc1nn(c(n1)CNC(=O)C)c1cccc(c1)C)C
• InChI: InChI=1S/C16H22N4O/c1-11(2)8-15-18-16(10-17-13(4)21)20(19-15)14-7-5-6-12(3)9-14/h5-7,9,11H,8,10H2,1-4H3,(H,17,21)
• InChIKey: PQWQTMKKMHAZMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}acetamide
• IUPAC传统名: N-{[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl}acetamide
• 别名: N-{[3-isobutyl-1-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.794714
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8895226
• LogD (pH = 7.4): 2.8895354
• Log P: 2.8895357
• 摩尔折射率: 84.2801 cm^3
• 极化性: 32.303143 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.62
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5