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

• ChemBase编号: 360304
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c12C(C(=O)NCCc3nc(on3)c3ccccc3)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C17H18N6O2/c24-16(15-14-12(6-8-18-15)20-10-21-14)19-9-7-13-22-17(25-23-13)11-4-2-1-3-5-11/h1-5,10,15,18H,6-9H2,(H,19,24)(H,20,21)
• InChIKey: YVPDNYAZRJITPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.883477
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.4999419
• LogD (pH = 7.4): 0.70488924
• Log P: 0.80616796
• 摩尔折射率: 102.2755 cm^3
• 极化性: 35.11542 Å^3
• 极化表面积: 108.73 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: 6
• 质子供体: 3
• Log P: -0.41
• LOG S: -2.63
• 极化表面积: 108.73 Å^2
• 可自由旋转的化学键: 5