4-[4-(3,4-difluorophenyl)-5-methyl-1H-imidazol-2-yl]-1-(propan-2-yl)pyrrolidin-2-one

• ChemBase编号: 489462
• 分子式: C17H19F2N3O
• 平均质量: 319.3490664
• 单一同位素质量: 319.14961868
• SMILES: n1c([nH]c(c1c1cc(c(cc1)F)F)C)C1CN(C(=O)C1)C(C)C
• Canonical SMILES: CC(N1CC(CC1=O)c1nc(c([nH]1)C)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C17H19F2N3O/c1-9(2)22-8-12(7-15(22)23)17-20-10(3)16(21-17)11-4-5-13(18)14(19)6-11/h4-6,9,12H,7-8H2,1-3H3,(H,20,21)
• InChIKey: UHONDDBEGPGTKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3,4-difluorophenyl)-5-methyl-1H-imidazol-2-yl]-1-(propan-2-yl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(3,4-difluorophenyl)-5-methyl-1H-imidazol-2-yl]-1-isopropylpyrrolidin-2-one
• 别名: 4-[4-(3,4-difluorophenyl)-5-methyl-1H-imidazol-2-yl]-1-isopropyl-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.455514
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9695247
• LogD (pH = 7.4): 2.5007372
• Log P: 2.515329
• 摩尔折射率: 83.5644 cm^3
• 极化性: 32.55256 Å^3
• 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.16
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3