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

• ChemBase编号: 546915
• 分子式: C20H18FN3O2
• 平均质量: 351.3742232
• 单一同位素质量: 351.13830505
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)c1c(F)cccc1)C2
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)c1ccccc1F
• InChI: InChI=1S/C20H18FN3O2/c1-26-14-8-6-13(7-9-14)19-22-17-10-11-24(12-18(17)23-19)20(25)15-4-2-3-5-16(15)21/h2-9H,10-12H2,1H3,(H,22,23)
• InChIKey: CMFRADUENBAWNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.80445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4383178
• LogD (pH = 7.4): 2.6950865
• Log P: 2.6997023
• 摩尔折射率: 107.0537 cm^3
• 极化性: 36.79834 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.28
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3