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

• ChemBase编号: 469402
• 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)c1cc(n2cnnc2)ncc1)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)c1ccnc(c1)n1cnnc1)C)C
• InChI: InChI=1S/C16H19N7O2/c1-10(2)6-13-21-16(25-22-13)11(3)20-15(24)12-4-5-17-14(7-12)23-8-18-19-9-23/h4-5,7-11H,6H2,1-3H3,(H,20,24)
• InChIKey: BHAKAAAHBJYRFN-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}-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC传统名: N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• 别名: N-[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.166694
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.094871
• LogD (pH = 7.4): 1.0951923
• Log P: 1.0951965
• 摩尔折射率: 103.8048 cm^3
• 极化性: 33.563087 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: 0.16
• LOG S: -3.14
• 极化表面积: 111.62 Å^2
• 可自由旋转的化学键: 6