4-{1-[(2-methylphenyl)methyl]-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl}butanamide

• ChemBase编号: 495393
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: n1c(nn(c1CCCC(=O)N)Cc1c(C)cccc1)C(C)C
• Canonical SMILES: NC(=O)CCCc1nc(nn1Cc1ccccc1C)C(C)C
• InChI: InChI=1S/C17H24N4O/c1-12(2)17-19-16(10-6-9-15(18)22)21(20-17)11-14-8-5-4-7-13(14)3/h4-5,7-8,12H,6,9-11H2,1-3H3,(H2,18,22)
• InChIKey: SBPHXVOEFMBZGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2-methylphenyl)methyl]-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl}butanamide
• IUPAC传统名: 4-{5-isopropyl-2-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl}butanamide
• 别名: 4-[3-isopropyl-1-(2-methylbenzyl)-1H-1,2,4-triazol-5-yl]butanamide

理论计算性质

JChem

• Acid pKa: 15.975173
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2279456
• LogD (pH = 7.4): 3.2280006
• Log P: 3.2280014
• 摩尔折射率: 99.3723 cm^3
• 极化性: 33.3889 Å^3
• 极化表面积: 73.8 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: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -2.95
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 7