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

• ChemBase编号: 458099
• 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(c(cc1)F)F
• Canonical SMILES: OC(=O)C1NCCc2c1nc([nH]2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C13H11F2N3O2/c14-7-2-1-6(5-8(7)15)12-17-9-3-4-16-11(13(19)20)10(9)18-12/h1-2,5,11,16H,3-4H2,(H,17,18)(H,19,20)
• InChIKey: VMOWFWCYKHRVGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.9255494
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.98992604
• LogD (pH = 7.4): -0.98517954
• Log P: -0.9530778
• 摩尔折射率: 76.5506 cm^3
• 极化性: 25.459475 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: 0.58
• LOG S: -3.8
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2