1-(pyridin-4-yl)-4-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperazine

• ChemBase编号: 673147
• 分子式: C14H14F3N5O
• 平均质量: 325.2890696
• 单一同位素质量: 325.11504475
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CCN(c2ccncc2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C14H14F3N5O/c15-14(16,17)12-9-11(19-20-12)13(23)22-7-5-21(6-8-22)10-1-3-18-4-2-10/h1-4,9H,5-8H2,(H,19,20)
• InChIKey: FCCFPWMGFPZHFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-4-yl)-4-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperazine
• IUPAC传统名: 1-(pyridin-4-yl)-4-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]piperazine
• 别名: 1-pyridin-4-yl-4-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}piperazine

理论计算性质

JChem

• Acid pKa: 8.180359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2961427
• LogD (pH = 7.4): 0.39879954
• Log P: 0.42360446
• 摩尔折射率: 78.4881 cm^3
• 极化性: 27.72442 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.0
• LOG S: -2.88
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3