N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase编号: 749500
• 分子式: C16H19N7O2
• 平均质量: 341.36776
• 单一同位素质量: 341.16002288
• SMILES: n1c(onc1CC(C)C)C(NC(=O)c1nc(n2cnnc2)ccc1)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)c1cccc(n1)n1cnnc1)C)C
• InChI: InChI=1S/C16H19N7O2/c1-10(2)7-13-21-16(25-22-13)11(3)19-15(24)12-5-4-6-14(20-12)23-8-17-18-9-23/h4-6,8-11H,7H2,1-3H3,(H,19,24)
• InChIKey: MAGZHLFCJYOERK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC传统名: N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• 别名: N-[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.604127
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4822079
• LogD (pH = 7.4): 1.4823083
• Log P: 1.4823096
• 摩尔折射率: 103.4328 cm^3
• 极化性: 33.56795 Å^3
• 极化表面积: 111.62 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: 7
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.29
• 极化表面积: 111.62 Å^2
• 可自由旋转的化学键: 6