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

• ChemBase编号: 634255
• 分子式: C17H17F2N3O
• 平均质量: 317.3331864
• 单一同位素质量: 317.13396862
• SMILES: c1(nc2c([nH]1)CCN(C(=O)C1CCC1)C2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C17H17F2N3O/c18-11-4-5-12(13(19)8-11)16-20-14-6-7-22(9-15(14)21-16)17(23)10-2-1-3-10/h4-5,8,10H,1-3,6-7,9H2,(H,20,21)
• InChIKey: UHPMWMNPPZCQJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutanecarbonyl-2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-cyclobutanecarbonyl-2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-(cyclobutylcarbonyl)-2-(2,4-difluorophenyl)-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: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2518678
• LogD (pH = 7.4): 2.3684888
• Log P: 2.370266
• 摩尔折射率: 92.1366 cm^3
• 极化性: 31.258839 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.31
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2