2-(2-fluorophenyl)-1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 401593
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)Cc1c(F)cccc1)C2
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)Cc1ccccc1F
• InChI: InChI=1S/C21H20FN3O2/c1-27-16-8-6-14(7-9-16)21-23-18-10-11-25(13-19(18)24-21)20(26)12-15-4-2-3-5-17(15)22/h2-9H,10-13H2,1H3,(H,23,24)
• InChIKey: IDGNOWXDTYOWCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluorophenyl)-1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-(2-fluorophenyl)-1-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethanone
• 别名: 5-[(2-fluorophenyl)acetyl]-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.804601
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4183795
• LogD (pH = 7.4): 2.6752493
• Log P: 2.6798677
• 摩尔折射率: 111.1051 cm^3
• 极化性: 38.849167 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.61
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4