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

• ChemBase编号: 401159
• 分子式: C18H19F2N3O
• 平均质量: 331.3597664
• 单一同位素质量: 331.14961868
• SMILES: c1(nc2c([nH]1)CCN(C(=O)C1CCCC1)C2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)C(=O)C1CCCC1
• InChI: InChI=1S/C18H19F2N3O/c19-12-5-6-13(14(20)9-12)17-21-15-7-8-23(10-16(15)22-17)18(24)11-3-1-2-4-11/h5-6,9,11H,1-4,7-8,10H2,(H,21,22)
• InChIKey: HTPBUNFCUONANS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopentanecarbonyl-2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-cyclopentanecarbonyl-2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-(cyclopentylcarbonyl)-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): 2.6964364
• LogD (pH = 7.4): 2.8130574
• Log P: 2.8148346
• 摩尔折射率: 96.7376 cm^3
• 极化性: 33.089336 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: 2.66
• LOG S: -3.89
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2