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

• ChemBase编号: 859233
• 分子式: C23H25FN4O
• 平均质量: 392.4692032
• 单一同位素质量: 392.20123966
• SMILES: N1(C(=O)CCC1CCNCc1cc(F)ccc1)Cc1cc(n2nccc2)ccc1
• Canonical SMILES: Fc1cccc(c1)CNCCC1CCC(=O)N1Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C23H25FN4O/c24-20-6-1-4-18(14-20)16-25-12-10-21-8-9-23(29)27(21)17-19-5-2-7-22(15-19)28-13-3-11-26-28/h1-7,11,13-15,21,25H,8-10,12,16-17H2
• InChIKey: UVCAYBXASHRCLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.082855426
• LogD (pH = 7.4): 1.0762306
• Log P: 3.0768569
• 摩尔折射率: 112.2179 cm^3
• 极化性: 43.380585 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.28
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8