N-methyl-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 335788
• 分子式: C20H24F3N5O2
• 平均质量: 423.4320696
• 单一同位素质量: 423.18820969
• SMILES: C(C1N(Cc2c(C(F)(F)F)cccc2)CCNC1=O)C(=O)N(CCc1c[nH]nc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCc1c[nH]nc1)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H24F3N5O2/c1-27(8-6-14-11-25-26-12-14)18(29)10-17-19(30)24-7-9-28(17)13-15-4-2-3-5-16(15)20(21,22)23/h2-5,11-12,17H,6-10,13H2,1H3,(H,24,30)(H,25,26)
• InChIKey: KNLIDUAKZNLZMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
• 别名: N-methyl-2-{3-oxo-1-[2-(trifluoromethyl)benzyl]-2-piperazinyl}-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.5479965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0247321
• LogD (pH = 7.4): 1.3928641
• Log P: 1.4003631
• 摩尔折射率: 106.6088 cm^3
• 极化性: 39.47834 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.13
• LOG S: -1.48
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7