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

• ChemBase编号: 459997
• 分子式: C17H14N4O4
• 平均质量: 338.31746
• 单一同位素质量: 338.10150495
• SMILES: N1(C(=O)c2noc(c2)c2ccccc2)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C17H14N4O4/c22-16(12-7-15(25-20-12)10-4-2-1-3-5-10)21-8-13-11(18-9-19-13)6-14(21)17(23)24/h1-5,7,9,14H,6,8H2,(H,18,19)(H,23,24)
• InChIKey: FIGXZGULWXRFND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7388942
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6533215
• LogD (pH = 7.4): -1.8810943
• Log P: -0.57275397
• 摩尔折射率: 87.1861 cm^3
• 极化性: 33.709675 Å^3
• 极化表面积: 112.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.83
• LOG S: -2.26
• 极化表面积: 112.32 Å^2
• 可自由旋转的化学键: 3