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

• ChemBase编号: 335825
• 分子式: C13H12FN3O2
• 平均质量: 261.2516832
• 单一同位素质量: 261.09135486
• SMILES: c12nc([nH]c2CCNC1C(=O)O)c1c(F)cccc1
• Canonical SMILES: OC(=O)C1NCCc2c1nc([nH]2)c1ccccc1F
• InChI: InChI=1S/C13H12FN3O2/c14-8-4-2-1-3-7(8)12-16-9-5-6-15-11(13(18)19)10(9)17-12/h1-4,11,15H,5-6H2,(H,16,17)(H,18,19)
• InChIKey: LYIPJJMJNDLJDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2269062
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1032385
• LogD (pH = 7.4): -1.1299988
• Log P: -1.0863676
• 摩尔折射率: 76.3342 cm^3
• 极化性: 25.704903 Å^3
• 极化表面积: 78.01 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: 4
• 质子供体: 3
• Log P: -0.17
• LOG S: -3.03
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2