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

• ChemBase编号: 473658
• 分子式: C19H22F3N5O2
• 平均质量: 409.4054896
• 单一同位素质量: 409.17255963
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cn(nc1)C)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NCc1cnn(c1)C
• InChI: InChI=1S/C19H22F3N5O2/c1-26-11-13(10-25-26)9-24-17(28)8-16-18(29)23-6-7-27(16)12-14-4-2-3-5-15(14)19(20,21)22/h2-5,10-11,16H,6-9,12H2,1H3,(H,23,29)(H,24,28)
• InChIKey: GLHFHBFZCYRXSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.386929
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.69648945
• LogD (pH = 7.4): 1.0058571
• Log P: 1.0117018
• 摩尔折射率: 112.1731 cm^3
• 极化性: 37.58378 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: 1.82
• LOG S: -1.98
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6