[1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl acetate

• ChemBase编号: 806562
• 分子式: C14H13F3N2O3
• 平均质量: 314.2598296
• 单一同位素质量: 314.08782695
• SMILES: O(C(=O)C)Cc1n(nc(c1)C(F)(F)F)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1nc(cc1COC(=O)C)C(F)(F)F
• InChI: InChI=1S/C14H13F3N2O3/c1-9(20)22-8-11-7-13(14(15,16)17)18-19(11)10-3-5-12(21-2)6-4-10/h3-7H,8H2,1-2H3
• InChIKey: OCBXEFXIHRFOOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl acetate
• IUPAC传统名: [2-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl acetate
• 别名: (1-(4-METHOXYPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-5-YL)METHYL ACETATE

登记号

• CAS号: 637318-19-5

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7588682
• LogD (pH = 7.4): 2.7588687
• Log P: 2.7588687
• 摩尔折射率: 72.3295 cm^3
• 极化性: 27.394312 Å^3
• 极化表面积: 53.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%