5-(4-chloro-3-fluorobenzoyl)-2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 709212
• 分子式: C20H17ClFN3O2
• 平均质量: 385.8192832
• 单一同位素质量: 385.0993327
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)c1cc(c(cc1)Cl)F)C2
• Canonical SMILES: COc1cccc(c1)c1[nH]c2c(n1)CN(CC2)C(=O)c1ccc(c(c1)F)Cl
• InChI: InChI=1S/C20H17ClFN3O2/c1-27-14-4-2-3-12(9-14)19-23-17-7-8-25(11-18(17)24-19)20(26)13-5-6-15(21)16(22)10-13/h2-6,9-10H,7-8,11H2,1H3,(H,23,24)
• InChIKey: ZNMSYDMGNANNSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.28
• LOG S: -4.81
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 111.8585 cm^3
• 极化性: 38.726696 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
• Acid pKa: 11.679023
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.087483
• LogD (pH = 7.4): 3.3001451
• Log P: 3.303747