N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 845373
• 分子式: C17H19F3N6O2
• 平均质量: 396.3669696
• 单一同位素质量: 396.15215854
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)NCc1c(N2CCN(C(=O)C)CC2)nccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)NCc1cccnc1N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C17H19F3N6O2/c1-11(27)25-5-7-26(8-6-25)15-12(3-2-4-21-15)10-22-16(28)13-9-14(24-23-13)17(18,19)20/h2-4,9H,5-8,10H2,1H3,(H,22,28)(H,23,24)
• InChIKey: CUDAINRRURJUPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]methyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.366797
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.13844909
• LogD (pH = 7.4): 0.7521226
• Log P: 0.8187621
• 摩尔折射率: 96.7188 cm^3
• 极化性: 34.49064 Å^3
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.32
• LOG S: -4.17
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 4