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

• ChemBase编号: 806461
• 分子式: C12H11F3N2O
• 平均质量: 256.2237496
• 单一同位素质量: 256.08234764
• SMILES: n1(nc(cc1C)C(F)(F)F)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1nc(cc1C)C(F)(F)F
• InChI: InChI=1S/C12H11F3N2O/c1-8-7-11(12(13,14)15)16-17(8)9-3-5-10(18-2)6-4-9/h3-7H,1-2H3
• InChIKey: RTRGFTZOIPZARW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-5-methyl-3-(trifluoromethyl)-1H-pyrazole
• IUPAC传统名: 1-(4-methoxyphenyl)-5-methyl-3-(trifluoromethyl)pyrazole
• 别名: 1-(4-METHOXYPHENYL)-5-METHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE

登记号

• CAS号: 218632-10-1

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3646517
• LogD (pH = 7.4): 3.364653
• Log P: 3.364653
• 摩尔折射率: 61.6343 cm^3
• 极化性: 22.770725 Å^3
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%