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

• ChemBase编号: 518440
• 分子式: C21H26F3N5O2
• 平均质量: 437.4586496
• 单一同位素质量: 437.20385976
• SMILES: C(C1N(Cc2cc(C(F)(F)F)ccc2)CCNC1=O)C(=O)N(Cc1cn(nc1)C)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F)Cc1cnn(c1)C
• InChI: InChI=1S/C21H26F3N5O2/c1-3-28(14-16-11-26-27(2)12-16)19(30)10-18-20(31)25-7-8-29(18)13-15-5-4-6-17(9-15)21(22,23)24/h4-6,9,11-12,18H,3,7-8,10,13-14H2,1-2H3,(H,25,31)
• InChIKey: RLWKVFQPTVIFLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.531336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3306634
• LogD (pH = 7.4): 1.5876622
• Log P: 1.5921859
• 摩尔折射率: 121.8184 cm^3
• 极化性: 41.221657 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 2.53
• LOG S: -2.67
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6