5-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole

• ChemBase编号: 97560
• 分子式: C11H9F3N2O
• 平均质量: 242.1971696
• 单一同位素质量: 242.06669758
• SMILES: [nH]1nc(cc1c1ccc(cc1)OC)C(F)(F)F
• Canonical SMILES: COc1ccc(cc1)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C11H9F3N2O/c1-17-8-4-2-7(3-5-8)9-6-10(16-15-9)11(12,13)14/h2-6H,1H3,(H,15,16)
• InChIKey: KWCYTQAQZKWCNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole
• IUPAC传统名: 3-(4-methoxyphenyl)-5-(trifluoromethyl)-2H-pyrazole
• 别名: 3-(Trifluoromethyl)-5-(4-methoxyphenyl)-1H-pyrazole

登记号

• PubChem SID: 162105055
• PubChem CID: 745487

理论计算性质

• Acid pKa: 12.830518
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9506822
• LogD (pH = 7.4): 2.9506822
• Log P: 2.9506838
• 摩尔折射率: 56.824 cm^3
• 极化性: 21.644053 Å^3
• 极化表面积: 37.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true