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

• ChemBase编号: 830004
• 分子式: C21H26F3N5O2
• 平均质量: 437.4586496
• 单一同位素质量: 437.20385976
• SMILES: n1(nc(cc1C)C)CCNC(=O)CC1N(Cc2c(C(F)(F)F)cccc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NCCn1nc(cc1C)C
• InChI: InChI=1S/C21H26F3N5O2/c1-14-11-15(2)29(27-14)10-8-25-19(30)12-18-20(31)26-7-9-28(18)13-16-5-3-4-6-17(16)21(22,23)24/h3-6,11,18H,7-10,12-13H2,1-2H3,(H,25,30)(H,26,31)
• InChIKey: LZCFROLUCQWWGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.413603
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0852599
• LogD (pH = 7.4): 1.4135677
• Log P: 1.4198811
• 摩尔折射率: 121.3907 cm^3
• 极化性: 41.151524 Å^3
• 极化表面积: 79.26 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: 5
• 质子供体: 2
• Log P: 2.89
• LOG S: -3.01
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7