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

• ChemBase编号: 553392
• 分子式: C14H19F3N4OS
• 平均质量: 348.3870696
• 单一同位素质量: 348.12316691
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C14H19F3N4OS/c15-14(16,17)12-9-11(18-19-12)13(22)21-5-3-20(4-6-21)10-1-7-23-8-2-10/h9-10H,1-8H2,(H,18,19)
• InChIKey: ICFZWNJHFKLSEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.449844
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6304705
• LogD (pH = 7.4): 0.98327607
• Log P: 1.1311586
• 摩尔折射率: 84.5996 cm^3
• 极化性: 30.897469 Å^3
• 极化表面积: 52.23 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: 0.79
• LOG S: -2.42
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3