1-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-4,4,4-trifluorobutan-1-one

• ChemBase编号: 319389
• 分子式: C16H14F5N3O
• 平均质量: 359.293876
• 单一同位素质量: 359.10570318
• SMILES: c1(nc2c([nH]1)CCN(C2)C(=O)CCC(F)(F)F)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C16H14F5N3O/c17-9-1-2-10(11(18)7-9)15-22-12-4-6-24(8-13(12)23-15)14(25)3-5-16(19,20)21/h1-2,7H,3-6,8H2,(H,22,23)
• InChIKey: KVFOSPXIGQAZCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-4,4,4-trifluorobutan-1-one
• IUPAC传统名: 1-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-4,4,4-trifluorobutan-1-one
• 别名: 2-(2,4-difluorophenyl)-5-(4,4,4-trifluorobutanoyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.27215
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3627684
• LogD (pH = 7.4): 2.47939
• Log P: 2.481167
• 摩尔折射率: 90.1476 cm^3
• 极化性: 29.652103 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.83
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4