1-(propan-2-yl)-4-{4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl}pyrrolidin-2-one

• ChemBase编号: 731148
• 分子式: C17H18F3N3O
• 平均质量: 337.3395296
• 单一同位素质量: 337.14019687
• SMILES: n1c(C2CN(C(=O)C2)C(C)C)[nH]cc1c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CC(N1CC(CC1=O)c1[nH]cc(n1)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C17H18F3N3O/c1-10(2)23-9-12(7-15(23)24)16-21-8-14(22-16)11-3-5-13(6-4-11)17(18,19)20/h3-6,8,10,12H,7,9H2,1-2H3,(H,21,22)
• InChIKey: MSFSWKXXYCYVRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(propan-2-yl)-4-{4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl}pyrrolidin-2-one
• IUPAC传统名: 1-isopropyl-4-{4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl}pyrrolidin-2-one
• 别名: 1-isopropyl-4-{4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl}-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: 4
• 里宾斯基五规则: true
• Acid pKa: 13.175857
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6601896
• LogD (pH = 7.4): 2.9039242
• Log P: 2.9082122
• 摩尔折射率: 83.9556 cm^3
• 极化性: 32.451397 Å^3

Provided by Chembridge

• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.89