N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide

• ChemBase编号: 647310
• 分子式: C20H24F3N5O2
• 平均质量: 423.4320696
• 单一同位素质量: 423.18820969
• SMILES: n1n(c(cc1CNC(=O)CC1N(Cc2c(C(F)(F)F)cccc2)CCNC1=O)C)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NCc1nn(c(c1)C)C
• InChI: InChI=1S/C20H24F3N5O2/c1-13-9-15(26-27(13)2)11-25-18(29)10-17-19(30)24-7-8-28(17)12-14-5-3-4-6-16(14)20(21,22)23/h3-6,9,17H,7-8,10-12H2,1-2H3,(H,24,30)(H,25,29)
• InChIKey: UQMSHTFRGBSHAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• IUPAC传统名: N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• 别名: N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-2-{3-oxo-1-[2-(trifluoromethyl)benzyl]-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.232774
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.98560584
• LogD (pH = 7.4): 1.2870936
• Log P: 1.2927351
• 摩尔折射率: 116.8006 cm^3
• 极化性: 39.329384 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.09
• LOG S: -2.58
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6