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

• ChemBase编号: 374288
• 分子式: C18H21F3N4O
• 平均质量: 366.3807496
• 单一同位素质量: 366.16674597
• SMILES: N1(C(=O)CC(C1)NCc1n(ccn1)CC)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: CCn1ccnc1CNC1CC(=O)N(C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H21F3N4O/c1-2-24-8-7-22-16(24)10-23-14-9-17(26)25(12-14)11-13-5-3-4-6-15(13)18(19,20)21/h3-8,14,23H,2,9-12H2,1H3
• InChIKey: HPYJOMJWRNNZRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1-ethyl-1H-imidazol-2-yl)methyl]amino}-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• IUPAC传统名: 4-{[(1-ethylimidazol-2-yl)methyl]amino}-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• 别名: 4-{[(1-ethyl-1H-imidazol-2-yl)methyl]amino}-1-[2-(trifluoromethyl)benzyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.51660866
• LogD (pH = 7.4): 1.7726896
• Log P: 1.9127444
• 摩尔折射率: 91.9202 cm^3
• 极化性: 34.454643 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -2.72
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5