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

• ChemBase编号: 776623
• 分子式: C16H15N5O3
• 平均质量: 325.322
• 单一同位素质量: 325.11748937
• SMILES: N1(C(Cc2c(nc[nH]2)C1)C(=O)O)Cc1nc(on1)c1ccccc1
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1Cc1noc(n1)c1ccccc1
• InChI: InChI=1S/C16H15N5O3/c22-16(23)13-6-11-12(18-9-17-11)7-21(13)8-14-19-15(24-20-14)10-4-2-1-3-5-10/h1-5,9,13H,6-8H2,(H,17,18)(H,22,23)
• InChIKey: LIXRAFYCIDNTTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(5-phenyl-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-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[(5-phenyl-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: 4.0705566
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.15265201
• LogD (pH = 7.4): -1.3636903
• Log P: -0.07062134
• 摩尔折射率: 96.0017 cm^3
• 极化性: 32.67783 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: 1.48
• LOG S: -4.91
• 极化表面积: 108.14 Å^2
• 可自由旋转的化学键: 4