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

• ChemBase编号: 345796
• 分子式: C17H14N4O3
• 平均质量: 322.31806
• 单一同位素质量: 322.10659033
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1c2c(ncc1)cccc2
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1ccnc2c1cccc2
• InChI: InChI=1S/C17H14N4O3/c22-16(11-5-7-18-12-4-2-1-3-10(11)12)21-8-6-13-14(20-9-19-13)15(21)17(23)24/h1-5,7,9,15H,6,8H2,(H,19,20)(H,23,24)
• InChIKey: AUCUMDXFNNTYNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4076846
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5461831
• LogD (pH = 7.4): -1.7939953
• Log P: -0.468438
• 摩尔折射率: 85.1739 cm^3
• 极化性: 33.34122 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: -0.83
• LOG S: -2.15
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 2