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

• ChemBase编号: 538660
• 分子式: C20H24F3N5O2
• 平均质量: 423.4320696
• 单一同位素质量: 423.18820969
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1cn(nc1)C)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F)NCCc1cnn(c1)C
• InChI: InChI=1S/C20H24F3N5O2/c1-27-12-15(11-26-27)5-6-24-18(29)10-17-19(30)25-7-8-28(17)13-14-3-2-4-16(9-14)20(21,22)23/h2-4,9,11-12,17H,5-8,10,13H2,1H3,(H,24,29)(H,25,30)
• InChIKey: WKPNFQUBGGWSPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.476208
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0493425
• LogD (pH = 7.4): 1.2960734
• Log P: 1.3003631
• 摩尔折射率: 116.9281 cm^3
• 极化性: 39.403355 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: 1.76
• LOG S: -3.2
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7