(1-methyl-3-phenyl-5-{[3-(trifluoromethyl)phenyl]sulfanyl}-1H-pyrazol-4-yl)methanol

• ChemBase编号: 100680
• 分子式: C18H15F3N2OS
• 平均质量: 364.3847096
• 单一同位素质量: 364.08571877
• SMILES: n1c(c2ccccc2)c(c(n1C)Sc1cccc(c1)C(F)(F)F)CO
• Canonical SMILES: OCc1c(Sc2cccc(c2)C(F)(F)F)n(nc1c1ccccc1)C
• InChI: InChI=1S/C18H15F3N2OS/c1-23-17(25-14-9-5-8-13(10-14)18(19,20)21)15(11-24)16(22-23)12-6-3-2-4-7-12/h2-10,24H,11H2,1H3
• InChIKey: AWHHXKDKURXYOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-3-phenyl-5-{[3-(trifluoromethyl)phenyl]sulfanyl}-1H-pyrazol-4-yl)methanol
• IUPAC传统名: (1-methyl-3-phenyl-5-{[3-(trifluoromethyl)phenyl]sulfanyl}pyrazol-4-yl)methanol
• 别名: [1-Methyl-3-phenyl-5-[3-(trifluoromethyl)phenylthio]-1H-pyrazol-4-yl]methanol 97%

登记号

• MDL号: MFCD00244951
• PubChem SID: 162087841
• PubChem CID: 1476565

理论计算性质

• Acid pKa: 14.714219
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.822688
• LogD (pH = 7.4): 4.8227205
• Log P: 4.8227205
• 摩尔折射率: 104.4526 cm^3
• 极化性: 35.875546 Å^3
• 极化表面积: 38.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 134-135°C

安全信息

• 保存注意事项: Irritant