4-[4-(2-fluorophenyl)-5-methyl-1H-imidazol-2-yl]-1-(propan-2-yl)pyrrolidin-2-one

• ChemBase编号: 491794
• 分子式: C17H20FN3O
• 平均质量: 301.3586032
• 单一同位素质量: 301.1590405
• SMILES: n1c(c([nH]c1C1CN(C(=O)C1)C(C)C)C)c1c(F)cccc1
• Canonical SMILES: CC(N1CC(CC1=O)c1nc(c([nH]1)C)c1ccccc1F)C
• InChI: InChI=1S/C17H20FN3O/c1-10(2)21-9-12(8-15(21)22)17-19-11(3)16(20-17)13-6-4-5-7-14(13)18/h4-7,10,12H,8-9H2,1-3H3,(H,19,20)
• InChIKey: RMHPCMNMICVLDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-fluorophenyl)-5-methyl-1H-imidazol-2-yl]-1-(propan-2-yl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(2-fluorophenyl)-5-methyl-1H-imidazol-2-yl]-1-isopropylpyrrolidin-2-one
• 别名: 4-[4-(2-fluorophenyl)-5-methyl-1H-imidazol-2-yl]-1-isopropyl-2-pyrrolidinone

理论计算性质

JChem

• 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
• Acid pKa: 12.88614
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8819821
• LogD (pH = 7.4): 2.3605907
• Log P: 2.372627
• 摩尔折射率: 83.348 cm^3
• 极化性: 32.87699 Å^3

Provided by Chembridge

• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1
• Log P: 1.83
• LOG S: -2.96