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

• ChemBase编号: 435224
• 分子式: C16H17F2N3O
• 平均质量: 305.3224864
• 单一同位素质量: 305.13396862
• SMILES: n1c(C2CN(C(=O)C2)C(C)C)[nH]cc1c1cc(c(cc1)F)F
• Canonical SMILES: CC(N1CC(CC1=O)c1[nH]cc(n1)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C16H17F2N3O/c1-9(2)21-8-11(6-15(21)22)16-19-7-14(20-16)10-3-4-12(17)13(18)5-10/h3-5,7,9,11H,6,8H2,1-2H3,(H,19,20)
• InChIKey: WQYWYPGQDXOSRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.126918
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0701818
• LogD (pH = 7.4): 2.3115358
• Log P: 2.3157675
• 摩尔折射率: 78.4147 cm^3
• 极化性: 30.795055 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: 1.94
• LOG S: -3.08
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3