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

• ChemBase编号: 577848
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: N1(C(Cc2c(C1)[nH]cn2)C(=O)O)Cc1nc(oc1)c1ccccc1
• Canonical SMILES: OC(=O)C1Cc2nc[nH]c2CN1Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C17H16N4O3/c22-17(23)15-6-13-14(19-10-18-13)8-21(15)7-12-9-24-16(20-12)11-4-2-1-3-5-11/h1-5,9-10,15H,6-8H2,(H,18,19)(H,22,23)
• InChIKey: OKNJGXUTNQRLAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8837545
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.07648504
• LogD (pH = 7.4): -1.1660594
• Log P: -0.053068638
• 摩尔折射率: 95.8961 cm^3
• 极化性: 33.51896 Å^3
• 极化表面积: 95.25 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: 6
• 质子供体: 2
• Log P: 0.81
• LOG S: -4.32
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 4