4-{[(4-methyl-1H-imidazol-5-yl)methyl]amino}-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one

• ChemBase编号: 599354
• 分子式: C17H19F3N4O
• 平均质量: 352.3541696
• 单一同位素质量: 352.15109591
• SMILES: N1(C(=O)CC(C1)NCc1c(nc[nH]1)C)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1C(F)(F)F)NCc1[nH]cnc1C
• InChI: InChI=1S/C17H19F3N4O/c1-11-15(23-10-22-11)7-21-13-6-16(25)24(9-13)8-12-4-2-3-5-14(12)17(18,19)20/h2-5,10,13,21H,6-9H2,1H3,(H,22,23)
• InChIKey: QXJYTRLOROVQCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(4-methyl-1H-imidazol-5-yl)methyl]amino}-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• IUPAC传统名: 4-{[(5-methyl-3H-imidazol-4-yl)methyl]amino}-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• 别名: 4-{[(4-methyl-1H-imidazol-5-yl)methyl]amino}-1-[2-(trifluoromethyl)benzyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.060383
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1336365
• LogD (pH = 7.4): 0.7670427
• Log P: 1.3104652
• 摩尔折射率: 87.4169 cm^3
• 极化性: 32.63874 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: 2.31
• LOG S: -2.6
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5