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

• ChemBase编号: 627667
• 分子式: C19H15F2N3O2
• 平均质量: 355.3381064
• 单一同位素质量: 355.11323318
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1cc(O)ccc1)C2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1[nH]c2c(n1)CN(CC2)C(=O)c1cccc(c1)O
• InChI: InChI=1S/C19H15F2N3O2/c20-12-4-5-14(15(21)9-12)18-22-16-6-7-24(10-17(16)23-18)19(26)11-2-1-3-13(25)8-11/h1-5,8-9,25H,6-7,10H2,(H,22,23)
• InChIKey: COJOUZSXNUKOKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]phenol
• IUPAC传统名: 3-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]phenol
• 别名: 3-{[2-(2,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 8.815477
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5779598
• LogD (pH = 7.4): 2.6785233
• Log P: 2.69651
• 摩尔折射率: 102.7878 cm^3
• 极化性: 34.61095 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.51
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2