3-cyclopropyl-N-(2-methylpropyl)-1-phenyl-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 779139
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c1(nc(nn1c1ccccc1)C1CC1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nc(nn1c1ccccc1)C1CC1)C
• InChI: InChI=1S/C16H20N4O/c1-11(2)10-17-16(21)15-18-14(12-8-9-12)19-20(15)13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3,(H,17,21)
• InChIKey: WOEKYWYPAXDFEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-(2-methylpropyl)-1-phenyl-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-(2-methylpropyl)-2-phenyl-1,2,4-triazole-3-carboxamide
• 别名: 3-cyclopropyl-N-isobutyl-1-phenyl-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.530184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1834707
• LogD (pH = 7.4): 3.1834679
• Log P: 3.183471
• 摩尔折射率: 82.8139 cm^3
• 极化性: 31.446903 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: 3.59
• LOG S: -4.34
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5