2-(3,5-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 637155
• 分子式: C13H11F2N3O2
• 平均质量: 279.2421464
• 单一同位素质量: 279.08193305
• SMILES: c12nc([nH]c2CCNC1C(=O)O)c1cc(cc(c1)F)F
• Canonical SMILES: OC(=O)C1NCCc2c1nc([nH]2)c1cc(F)cc(c1)F
• InChI: InChI=1S/C13H11F2N3O2/c14-7-3-6(4-8(15)5-7)12-17-9-1-2-16-11(13(19)20)10(9)18-12/h3-5,11,16H,1-2H2,(H,17,18)(H,19,20)
• InChIKey: DSJOHZWKYBORPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.9510753
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.981648
• LogD (pH = 7.4): -0.98635155
• Log P: -0.9507989
• 摩尔折射率: 76.5506 cm^3
• 极化性: 25.464447 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: 0.74
• LOG S: -3.94
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2