3-(4-methyl-1H-pyrazol-5-yl)-1-[2-(trifluoromethyl)benzenesulfonyl]piperidine

• ChemBase编号: 508147
• 分子式: C16H18F3N3O2S
• 平均质量: 373.3932296
• 单一同位素质量: 373.10718249
• SMILES: S(=O)(=O)(N1CC(c2c(cn[nH]2)C)CCC1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: Cc1cn[nH]c1C1CCCN(C1)S(=O)(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H18F3N3O2S/c1-11-9-20-21-15(11)12-5-4-8-22(10-12)25(23,24)14-7-3-2-6-13(14)16(17,18)19/h2-3,6-7,9,12H,4-5,8,10H2,1H3,(H,20,21)
• InChIKey: ULLPMAOLURBDTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1H-pyrazol-5-yl)-1-[2-(trifluoromethyl)benzenesulfonyl]piperidine
• IUPAC传统名: 3-(4-methyl-2H-pyrazol-3-yl)-1-[2-(trifluoromethyl)benzenesulfonyl]piperidine
• 别名: 3-(4-methyl-1H-pyrazol-5-yl)-1-{[2-(trifluoromethyl)phenyl]sulfonyl}piperidine

理论计算性质

JChem

• Acid pKa: 15.374174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8767307
• LogD (pH = 7.4): 2.876874
• Log P: 2.8768759
• 摩尔折射率: 89.3529 cm^3
• 极化性: 33.426846 Å^3
• 极化表面积: 66.06 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: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -5.01
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 2