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

• ChemBase编号: 613538
• 分子式: C19H13F4N3O
• 平均质量: 375.3196328
• 单一同位素质量: 375.09947493
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1c(c(F)ccc1)F)C2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1[nH]c2c(n1)CN(CC2)C(=O)c1cccc(c1F)F
• InChI: InChI=1S/C19H13F4N3O/c20-10-4-5-11(14(22)8-10)18-24-15-6-7-26(9-16(15)25-18)19(27)12-2-1-3-13(21)17(12)23/h1-5,8H,6-7,9H2,(H,24,25)
• InChIKey: FMUPJFQEURNZQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.2719965
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1671371
• LogD (pH = 7.4): 3.283703
• Log P: 3.2854793
• 摩尔折射率: 101.2397 cm^3
• 极化性: 33.486897 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.36
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2