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

• ChemBase编号: 373468
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(CC1CN(C(=O)C1)C1CCCC1)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc(cc1)F)CC1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C21H27FN4O/c1-25(12-15-10-20(27)26(13-15)19-4-2-3-5-19)14-17-11-23-24-21(17)16-6-8-18(22)9-7-16/h6-9,11,15,19H,2-5,10,12-14H2,1H3,(H,23,24)
• InChIKey: PZOCCENWASEUDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.5015
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.42790145
• LogD (pH = 7.4): 1.0286441
• Log P: 2.881801
• 摩尔折射率: 104.8767 cm^3
• 极化性: 41.10281 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.62
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6