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

• ChemBase编号: 715960
• 分子式: C22H23FN4O2
• 平均质量: 394.4420232
• 单一同位素质量: 394.18050422
• SMILES: N1(C(=O)CC(C1)NCc1c(n2nccc2)ccc(c1)OC)Cc1cc(F)ccc1
• Canonical SMILES: COc1ccc(c(c1)CNC1CN(C(=O)C1)Cc1cccc(c1)F)n1cccn1
• InChI: InChI=1S/C22H23FN4O2/c1-29-20-6-7-21(27-9-3-8-25-27)17(11-20)13-24-19-12-22(28)26(15-19)14-16-4-2-5-18(23)10-16/h2-11,19,24H,12-15H2,1H3
• InChIKey: CHPNACQQKSJABO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.213218
• LogD (pH = 7.4): 1.4690604
• Log P: 2.5705647
• 摩尔折射率: 109.0607 cm^3
• 极化性: 42.21579 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 3.82
• LOG S: -3.08
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6