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

• ChemBase编号: 518276
• 分子式: C21H19F2N3O
• 平均质量: 367.3918664
• 单一同位素质量: 367.14961868
• SMILES: c1(nc2c([nH]1)CCN(C(=O)C(c1ccccc1)C)C2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)C(=O)C(c1ccccc1)C
• InChI: InChI=1S/C21H19F2N3O/c1-13(14-5-3-2-4-6-14)21(27)26-10-9-18-19(12-26)25-20(24-18)16-8-7-15(22)11-17(16)23/h2-8,11,13H,9-10,12H2,1H3,(H,24,25)
• InChIKey: WXRNBDUAKYLJGC-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]-2-phenylpropan-1-one
• IUPAC传统名: 1-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-phenylpropan-1-one
• 别名: 2-(2,4-difluorophenyl)-5-(2-phenylpropanoyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.272145
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.40483
• LogD (pH = 7.4): 3.52145
• Log P: 3.5232272
• 摩尔折射率: 109.4328 cm^3
• 极化性: 37.847958 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.65
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3