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

• ChemBase编号: 584830
• 分子式: C21H19F2N3O2
• 平均质量: 383.3912664
• 单一同位素质量: 383.1445333
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1ccc(cc1)OCC)C2)c1c(cc(cc1)F)F
• Canonical SMILES: CCOc1ccc(cc1)C(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1F)F
• InChI: InChI=1S/C21H19F2N3O2/c1-2-28-15-6-3-13(4-7-15)21(27)26-10-9-18-19(12-26)25-20(24-18)16-8-5-14(22)11-17(16)23/h3-8,11H,2,9-10,12H2,1H3,(H,24,25)
• InChIKey: YWIULASORQZHLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenyl)-5-(4-ethoxybenzoyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 2-(2,4-difluorophenyl)-5-(4-ethoxybenzoyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 2-(2,4-difluorophenyl)-5-(4-ethoxybenzoyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.08087
• LogD (pH = 7.4): 3.197436
• Log P: 3.1992123
• 摩尔折射率: 112.0187 cm^3
• 极化性: 38.341248 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.5
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4