1-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-phenylethane-1,2-dione

• ChemBase编号: 600503
• 分子式: C20H16FN3O2
• 平均质量: 349.3583432
• 单一同位素质量: 349.12265499
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C(=O)C(=O)c1ccccc1)C2
• Canonical SMILES: Fc1cccc(c1)c1[nH]c2c(n1)CN(CC2)C(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C20H16FN3O2/c21-15-8-4-7-14(11-15)19-22-16-9-10-24(12-17(16)23-19)20(26)18(25)13-5-2-1-3-6-13/h1-8,11H,9-10,12H2,(H,22,23)
• InChIKey: WHAXDYJBOXFRFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-phenylethane-1,2-dione
• IUPAC传统名: 1-[2-(3-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-phenylethane-1,2-dione
• 别名: 2-[2-(3-fluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-2-oxo-1-phenylethanone

理论计算性质

JChem

• Acid pKa: 11.658587
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.50598
• LogD (pH = 7.4): 2.71354
• Log P: 2.7170324
• 摩尔折射率: 105.532 cm^3
• 极化性: 36.390537 Å^3
• 极化表面积: 66.06 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: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.6
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3