2-(2,4-difluorophenyl)-5-(oxolane-3-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 502483
• 分子式: C17H17F2N3O2
• 平均质量: 333.3325864
• 单一同位素质量: 333.12888324
• SMILES: c1(nc2c([nH]1)CCN(C(=O)C1COCC1)C2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)C(=O)C1COCC1
• InChI: InChI=1S/C17H17F2N3O2/c18-11-1-2-12(13(19)7-11)16-20-14-3-5-22(8-15(14)21-16)17(23)10-4-6-24-9-10/h1-2,7,10H,3-6,8-9H2,(H,20,21)
• InChIKey: GQAMKMPHIXSKGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenyl)-5-(oxolane-3-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 2-(2,4-difluorophenyl)-5-(oxolane-3-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 2-(2,4-difluorophenyl)-5-(tetrahydrofuran-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.272148
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1598477
• LogD (pH = 7.4): 1.2764685
• Log P: 1.2782457
• 摩尔折射率: 94.1321 cm^3
• 极化性: 31.996101 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.43
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2