5-[(6-chloro-4-oxo-1,4-dihydroquinolin-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 691837
• 分子式: C17H15ClN4O3
• 平均质量: 358.779
• 单一同位素质量: 358.08326804
• SMILES: C1(c2c([nH]cn2)CCN1Cc1[nH]c2c(c(=O)c1)cc(cc2)Cl)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1cc(=O)c2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C17H15ClN4O3/c18-9-1-2-12-11(5-9)14(23)6-10(21-12)7-22-4-3-13-15(20-8-19-13)16(22)17(24)25/h1-2,5-6,8,16H,3-4,7H2,(H,19,20)(H,21,23)(H,24,25)
• InChIKey: XZFMKLFJQWZKTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.6179455
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.20141217
• LogD (pH = 7.4): -0.3434487
• Log P: 0.23678334
• 摩尔折射率: 95.2359 cm^3
• 极化性: 34.85864 Å^3
• 极化表面积: 98.32 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: 5
• 质子供体: 3
• Log P: 3.19
• LOG S: -6.61
• 极化表面积: 102.08 Å^2
• 可自由旋转的化学键: 3