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

• ChemBase编号: 728337
• 分子式: C13H14N4O4
• 平均质量: 290.27466
• 单一同位素质量: 290.10150495
• SMILES: N1(C(=O)c2c(onc2C)C)C(c2c([nH]cn2)CC1)C(=O)O
• Canonical SMILES: OC(=O)C1c2nc[nH]c2CCN1C(=O)c1c(C)noc1C
• InChI: InChI=1S/C13H14N4O4/c1-6-9(7(2)21-16-6)12(18)17-4-3-8-10(15-5-14-8)11(17)13(19)20/h5,11H,3-4H2,1-2H3,(H,14,15)(H,19,20)
• InChIKey: ZPQHZGYUBBKXKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1854682
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.003891
• LogD (pH = 7.4): -3.2537425
• Log P: -1.9223646
• 摩尔折射率: 72.4358 cm^3
• 极化性: 26.438099 Å^3
• 极化表面积: 112.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -2.14
• LOG S: -0.8
• 极化表面积: 112.32 Å^2
• 可自由旋转的化学键: 2