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

• ChemBase编号: 474405
• 分子式: C22H29F3N4O
• 平均质量: 422.4870696
• 单一同位素质量: 422.22934623
• SMILES: n1n(c(cc1C)C)CCCN1C(=O)CCC1CCNCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1CCC(N1CCCn1nc(cc1C)C)CCNCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H29F3N4O/c1-16-13-17(2)29(27-16)12-4-11-28-20(7-8-21(28)30)9-10-26-15-18-5-3-6-19(14-18)22(23,24)25/h3,5-6,13-14,20,26H,4,7-12,15H2,1-2H3
• InChIKey: PSKGJYYFCPJSCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one
• 别名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-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): -0.5554873
• LogD (pH = 7.4): 0.5335652
• Log P: 2.622184
• 摩尔折射率: 122.5999 cm^3
• 极化性: 41.675617 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.58
• LOG S: -5.3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 9