ethyl 3-methyl-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-pyrazole-5-carboxylate

• ChemBase编号: 96734
• 分子式: C15H15F3N2O2
• 平均质量: 312.2870096
• 单一同位素质量: 312.10856239
• SMILES: n1(c(cc(n1)C)C(=O)OCC)Cc1cc(ccc1)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1cc(nn1Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C15H15F3N2O2/c1-3-22-14(21)13-7-10(2)19-20(13)9-11-5-4-6-12(8-11)15(16,17)18/h4-8H,3,9H2,1-2H3
• InChIKey: NLNGIWLXRAQZRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-methyl-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-pyrazole-5-carboxylate
• IUPAC传统名: ethyl 5-methyl-2-{[3-(trifluoromethyl)phenyl]methyl}pyrazole-3-carboxylate
• 别名: ethyl 3-methyl-1-[3-(trifluoromethyl)benzyl]-1H-pyrazole-5-carboxylate

登记号

• MDL号: MFCD00278584
• PubChem SID: 162083383
• PubChem CID: 2781999

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.415043
• LogD (pH = 7.4): 3.4150832
• Log P: 3.4150836
• 摩尔折射率: 86.7906 cm^3
• 极化性: 27.679052 Å^3
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true