5-(4-fluoro-2-methylbenzoyl)-2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 658514
• 分子式: C20H17F2N3O
• 平均质量: 353.3652864
• 单一同位素质量: 353.13396862
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C(=O)c1c(cc(cc1)F)C)C2
• Canonical SMILES: Fc1ccc(c(c1)C)C(=O)N1CCc2c(C1)nc([nH]2)c1cccc(c1)F
• InChI: InChI=1S/C20H17F2N3O/c1-12-9-15(22)5-6-16(12)20(26)25-8-7-17-18(11-25)24-19(23-17)13-3-2-4-14(21)10-13/h2-6,9-10H,7-8,11H2,1H3,(H,23,24)
• InChIKey: AULPAYNEVSYPSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.27
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.3024302
• LogD (pH = 7.4): 3.5100043
• Log P: 3.5134969
• 摩尔折射率: 105.8481 cm^3
• 极化性: 35.723637 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
• Acid pKa: 11.658611
• 质子受体: 2