3-[4-(2-methylpropanamido)phenyl]-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 634204
• 分子式: C13H15N5O2
• 平均质量: 273.2905
• 单一同位素质量: 273.12257475
• SMILES: c1(nc(n[nH]1)c1ccc(NC(=O)C(C)C)cc1)C(=O)N
• Canonical SMILES: O=C(C(C)C)Nc1ccc(cc1)c1n[nH]c(n1)C(=O)N
• InChI: InChI=1S/C13H15N5O2/c1-7(2)13(20)15-9-5-3-8(4-6-9)11-16-12(10(14)19)18-17-11/h3-7H,1-2H3,(H2,14,19)(H,15,20)(H,16,17,18)
• InChIKey: WELFFRDGAFPGLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-methylpropanamido)phenyl]-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: 5-[4-(2-methylpropanamido)phenyl]-2H-1,2,4-triazole-3-carboxamide
• 别名: 3-[4-(isobutyrylamino)phenyl]-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.984498
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6671094
• LogD (pH = 7.4): 1.1547108
• Log P: 1.6807139
• 摩尔折射率: 86.9506 cm^3
• 极化性: 27.961554 Å^3
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.99
• LOG S: -2.04
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 4