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

• ChemBase编号: 425732
• 分子式: C23H25FN4O
• 平均质量: 392.4692032
• 单一同位素质量: 392.20123966
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN(C[C@H]1NC(=O)CC1)Cc1ccccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1cn(nc1c1ccccc1F)C)Cc1ccccc1
• InChI: InChI=1S/C23H25FN4O/c1-27-14-18(23(26-27)20-9-5-6-10-21(20)24)15-28(13-17-7-3-2-4-8-17)16-19-11-12-22(29)25-19/h2-10,14,19H,11-13,15-16H2,1H3,(H,25,29)/t19-/m0/s1
• InChIKey: JJQASPVVCCNOEP-IBGZPJMESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.877028
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8353713
• LogD (pH = 7.4): 2.607217
• Log P: 3.551386
• 摩尔折射率: 123.0564 cm^3
• 极化性: 43.991356 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: 3.17
• LOG S: -2.7
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7