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

• ChemBase编号: 657537
• 分子式: C15H11N7O3
• 平均质量: 337.29294
• 单一同位素质量: 337.09233725
• SMILES: n1c(onc1CNC(=O)c1cc(n2cnnc2)ncc1)c1occc1
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C15H11N7O3/c23-14(10-3-4-16-13(6-10)22-8-18-19-9-22)17-7-12-20-15(25-21-12)11-2-1-5-24-11/h1-6,8-9H,7H2,(H,17,23)
• InChIKey: JFUAOSXJEIHUQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• 别名: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.104081
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.09216758
• LogD (pH = 7.4): 0.0924922
• Log P: 0.092496425
• 摩尔折射率: 108.5862 cm^3
• 极化性: 31.644375 Å^3
• 极化表面积: 124.76 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: 8
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.44
• 极化表面积: 124.76 Å^2
• 可自由旋转的化学键: 5