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

• ChemBase编号: 508626
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: n1c([nH]c(c1c1ccc(cc1)F)C)C1CN(C(=O)C1)CC(C)C
• Canonical SMILES: CC(CN1CC(CC1=O)c1nc(c([nH]1)C)c1ccc(cc1)F)C
• InChI: InChI=1S/C18H22FN3O/c1-11(2)9-22-10-14(8-16(22)23)18-20-12(3)17(21-18)13-4-6-15(19)7-5-13/h4-7,11,14H,8-10H2,1-3H3,(H,20,21)
• InChIKey: ROZYQSDQYFIUTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.558748
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.293743
• LogD (pH = 7.4): 2.8287551
• Log P: 2.843547
• 摩尔折射率: 87.9248 cm^3
• 极化性: 34.710773 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: 2.45
• LOG S: -4.49
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4