methyl 2-{[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy}acetate

• ChemBase编号: 95417
• 分子式: C8H9F3N2O3
• 平均质量: 238.1638696
• 单一同位素质量: 238.05652682
• SMILES: n1(c(cc(n1)OCC(=O)OC)C(F)(F)F)C
• Canonical SMILES: COC(=O)COc1cc(n(n1)C)C(F)(F)F
• InChI: InChI=1S/C8H9F3N2O3/c1-13-5(8(9,10)11)3-6(12-13)16-4-7(14)15-2/h3H,4H2,1-2H3
• InChIKey: AILJPRDZBWSNJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy}acetate
• IUPAC传统名: methyl 2-{[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy}acetate
• 别名: methyl 2-{[1-methyl-5-(trifluoromethyl)-1H-3-pyrazolyl]oxy}acetate

登记号

• MDL号: MFCD01312117
• PubChem SID: 162082066
• PubChem CID: 2779730

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2596161
• LogD (pH = 7.4): 1.2596191
• Log P: 1.2596191
• 摩尔折射率: 58.443 cm^3
• 极化性: 17.457733 Å^3
• 极化表面积: 53.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true