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

• ChemBase编号: 652108
• 分子式: C19H14F3N3O
• 平均质量: 357.3291696
• 单一同位素质量: 357.10889674
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1ccc(cc1)F)C2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1F)F
• InChI: InChI=1S/C19H14F3N3O/c20-12-3-1-11(2-4-12)19(26)25-8-7-16-17(10-25)24-18(23-16)14-6-5-13(21)9-15(14)22/h1-6,9H,7-8,10H2,(H,23,24)
• InChIKey: JUDLYRXGOXXVDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.271997
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.024435
• LogD (pH = 7.4): 3.1410012
• Log P: 3.1427774
• 摩尔折射率: 101.0233 cm^3
• 极化性: 33.705498 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: 2.09
• LOG S: -3.59
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2