4-({[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}amino)-1-[(3-fluorophenyl)methyl]pyrrolidin-2-one

• ChemBase编号: 553651
• 分子式: C21H20F2N4O
• 平均质量: 382.4065064
• 单一同位素质量: 382.16051772
• SMILES: N1(C(=O)CC(C1)NCc1c(n2nccc2)ccc(c1)F)Cc1cc(F)ccc1
• Canonical SMILES: Fc1ccc(c(c1)CNC1CN(C(=O)C1)Cc1cccc(c1)F)n1cccn1
• InChI: InChI=1S/C21H20F2N4O/c22-17-4-1-3-15(9-17)13-26-14-19(11-21(26)28)24-12-16-10-18(23)5-6-20(16)27-8-2-7-25-27/h1-10,19,24H,11-14H2
• InChIKey: WBAKFLDNGUJGFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1474457
• LogD (pH = 7.4): 1.8506148
• Log P: 2.8709378
• 摩尔折射率: 102.8139 cm^3
• 极化性: 39.370132 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 3.92
• LOG S: -3.57
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6