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

• ChemBase编号: 383671
• 分子式: C17H14N4O3
• 平均质量: 322.31806
• 单一同位素质量: 322.10659033
• SMILES: N1(C(=O)c2nc3c(cc2)cccc3)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C17H14N4O3/c22-16(12-6-5-10-3-1-2-4-11(10)20-12)21-8-14-13(18-9-19-14)7-15(21)17(23)24/h1-6,9,15H,7-8H2,(H,18,19)(H,23,24)
• InChIKey: PWPOTGBABAFLQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4167595
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.450518
• LogD (pH = 7.4): -1.674204
• Log P: -0.37350014
• 摩尔折射率: 84.6517 cm^3
• 极化性: 33.344856 Å^3
• 极化表面积: 99.18 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: 5
• 质子供体: 2
• Log P: -0.32
• LOG S: -2.59
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 2