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

• ChemBase编号: 553535
• 分子式: C20H18FN3OS
• 平均质量: 367.4398232
• 单一同位素质量: 367.11546143
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C(=O)c1c(SC)cccc1)C2
• Canonical SMILES: CSc1ccccc1C(=O)N1CCc2c(C1)nc([nH]2)c1cccc(c1)F
• InChI: InChI=1S/C20H18FN3OS/c1-26-18-8-3-2-7-15(18)20(25)24-10-9-16-17(12-24)23-19(22-16)13-5-4-6-14(21)11-13/h2-8,11H,9-10,12H2,1H3,(H,22,23)
• InChIKey: SMVYUPHBSCZYCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.658611
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2745242
• LogD (pH = 7.4): 3.482098
• Log P: 3.4855907
• 摩尔折射率: 113.3494 cm^3
• 极化性: 39.164303 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.37
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3