4-[4-(3-fluorophenyl)-1H-imidazol-2-yl]-1-(2-methylpropyl)pyrrolidin-2-one

• ChemBase编号: 369130
• 分子式: C17H20FN3O
• 平均质量: 301.3586032
• 单一同位素质量: 301.1590405
• SMILES: n1c(C2CN(C(=O)C2)CC(C)C)[nH]cc1c1cc(F)ccc1
• Canonical SMILES: CC(CN1CC(CC1=O)c1[nH]cc(n1)c1cccc(c1)F)C
• InChI: InChI=1S/C17H20FN3O/c1-11(2)9-21-10-13(7-16(21)22)17-19-8-15(20-17)12-4-3-5-14(18)6-12/h3-6,8,11,13H,7,9-10H2,1-2H3,(H,19,20)
• InChIKey: PQSFYFWFXIOAGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-fluorophenyl)-1H-imidazol-2-yl]-1-(2-methylpropyl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(3-fluorophenyl)-1H-imidazol-2-yl]-1-(2-methylpropyl)pyrrolidin-2-one
• 别名: 4-[4-(3-fluorophenyl)-1H-imidazol-2-yl]-1-isobutyl-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.069343
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3995302
• LogD (pH = 7.4): 2.6397798
• Log P: 2.6439857
• 摩尔折射率: 82.7751 cm^3
• 极化性: 32.950672 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: 2.48
• LOG S: -3.92
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4