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

• ChemBase编号: 749114
• 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(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F)CCn1cccn1
• InChI: InChI=1S/C21H26F3N5O2/c1-2-27(11-12-29-9-4-7-26-29)19(30)14-18-20(31)25-8-10-28(18)15-16-5-3-6-17(13-16)21(22,23)24/h3-7,9,13,18H,2,8,10-12,14-15H2,1H3,(H,25,31)
• InChIKey: HPRXCOQAUYAYMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.588483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3939658
• LogD (pH = 7.4): 1.6645901
• Log P: 1.6694336
• 摩尔折射率: 121.2948 cm^3
• 极化性: 41.299946 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.38
• LOG S: -2.78
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7