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

• ChemBase编号: 560055
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: N1(C(=O)CC(C1)NCc1ccc(n2nccc2)cc1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CC(CC1=O)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H21FN4O/c22-18-6-2-17(3-7-18)14-25-15-19(12-21(25)27)23-13-16-4-8-20(9-5-16)26-11-1-10-24-26/h1-11,19,23H,12-15H2
• InChIKey: PCZSWLJBUGXPDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-({[4-(1H-pyrazol-1-yl)phenyl]methyl}amino)pyrrolidin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-4-({[4-(pyrazol-1-yl)phenyl]methyl}amino)pyrrolidin-2-one
• 别名: 1-(4-fluorobenzyl)-4-{[4-(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): -0.14647686
• LogD (pH = 7.4): 1.4891876
• Log P: 2.728236
• 摩尔折射率: 102.5975 cm^3
• 极化性: 39.69608 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: 3.58
• LOG S: -3.9
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6