5-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 849889
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: N1(C(Cc2c(nc[nH]2)C1)C(=O)O)Cc1nc(on1)c1ccc(cc1)C
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1Cc1noc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C17H17N5O3/c1-10-2-4-11(5-3-10)16-20-15(21-25-16)8-22-7-13-12(18-9-19-13)6-14(22)17(23)24/h2-5,9,14H,6-8H2,1H3,(H,18,19)(H,23,24)
• InChIKey: HPTYLBMBUCMVSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0842614
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.3510049
• LogD (pH = 7.4): -0.86051685
• Log P: 0.43301794
• 摩尔折射率: 101.0429 cm^3
• 极化性: 34.435307 Å^3
• 极化表面积: 108.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.94
• LOG S: -5.39
• 极化表面积: 108.14 Å^2
• 可自由旋转的化学键: 4