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

• ChemBase编号: 701584
• 分子式: C25H27F3N4O2
• 平均质量: 472.5026896
• 单一同位素质量: 472.20861078
• SMILES: n1(ncc(c1)CN1C(=O)CCC1CCNCc1cc(C(F)(F)F)ccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1C(CCNCc2cccc(c2)C(F)(F)F)CCC1=O
• InChI: InChI=1S/C25H27F3N4O2/c1-34-23-8-3-2-7-22(23)32-17-19(15-30-32)16-31-21(9-10-24(31)33)11-12-29-14-18-5-4-6-20(13-18)25(26,27)28/h2-8,13,15,17,21,29H,9-12,14,16H2,1H3
• InChIKey: WBHWJVNKVJQJIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47969207
• LogD (pH = 7.4): 1.5657601
• Log P: 3.6543322
• 摩尔折射率: 124.4384 cm^3
• 极化性: 47.217556 Å^3
• 极化表面积: 59.39 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 4.26
• LOG S: -5.41
• 极化表面积: 59.39 Å^2