N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 517289
• 分子式: C16H17N7O2
• 平均质量: 339.35188
• 单一同位素质量: 339.14437282
• SMILES: c12C(C(=O)NCCc3nc(no3)c3cnccc3)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C16H17N7O2/c24-16(14-13-11(3-6-18-14)20-9-21-13)19-7-4-12-22-15(23-25-12)10-2-1-5-17-8-10/h1-2,5,8-9,14,18H,3-4,6-7H2,(H,19,24)(H,20,21)
• InChIKey: PMQOKRPRTOWOKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-{2-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.879225
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.7394948
• LogD (pH = 7.4): -0.52895147
• Log P: -0.4275992
• 摩尔折射率: 100.2444 cm^3
• 极化性: 34.24766 Å^3
• 极化表面积: 121.62 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: 7
• 质子供体: 3
• Log P: -1.16
• LOG S: -1.99
• 极化表面积: 121.62 Å^2
• 可自由旋转的化学键: 5