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

• ChemBase编号: 437671
• 分子式: C22H23FN4O
• 平均质量: 378.4426232
• 单一同位素质量: 378.1855896
• SMILES: N1(C(=O)CC(C1)NCc1c(Cn2nccc2)cccc1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CC(CC1=O)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C22H23FN4O/c23-20-8-6-17(7-9-20)14-26-16-21(12-22(26)28)24-13-18-4-1-2-5-19(18)15-27-11-3-10-25-27/h1-11,21,24H,12-16H2
• InChIKey: AXFXAIFQPMCKMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-({[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}amino)pyrrolidin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-4-({[2-(pyrazol-1-ylmethyl)phenyl]methyl}amino)pyrrolidin-2-one
• 别名: 1-(4-fluorobenzyl)-4-{[2-(1H-pyrazol-1-ylmethyl)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): -0.073346436
• LogD (pH = 7.4): 1.5665702
• Log P: 2.7947505
• 摩尔折射率: 117.7518 cm^3
• 极化性: 40.783592 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: 3.36
• LOG S: -3.41
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7