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

• ChemBase编号: 582637
• 分子式: C16H17F3N4O
• 平均质量: 338.3275896
• 单一同位素质量: 338.13544584
• SMILES: N1(C(=O)CC(C1)NCc1ncc[nH]1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1C(F)(F)F)NCc1ncc[nH]1
• InChI: InChI=1S/C16H17F3N4O/c17-16(18,19)13-4-2-1-3-11(13)9-23-10-12(7-15(23)24)22-8-14-20-5-6-21-14/h1-6,12,22H,7-10H2,(H,20,21)
• InChIKey: QZJJPXHYCBCWKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.62338
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.024734236
• LogD (pH = 7.4): 1.1923708
• Log P: 1.3322604
• 摩尔折射率: 82.2749 cm^3
• 极化性: 30.89197 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.09
• LOG S: -2.19
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5