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

• ChemBase编号: 407561
• 分子式: C21H27F3N4O
• 平均质量: 408.4604896
• 单一同位素质量: 408.21369616
• SMILES: n1(nc(cc1C)C)CCN1C(=O)CCC1CCNCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1CCC(N1CCn1nc(cc1C)C)CCNCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H27F3N4O/c1-15-12-16(2)28(26-15)11-10-27-19(6-7-20(27)29)8-9-25-14-17-4-3-5-18(13-17)21(22,23)24/h3-5,12-13,19,25H,6-11,14H2,1-2H3
• InChIKey: FSFPDBUAMVIYPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6153664
• LogD (pH = 7.4): 0.47360682
• Log P: 2.5622241
• 摩尔折射率: 117.7345 cm^3
• 极化性: 39.84857 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.66
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8