ethyl 1-(3-cyanophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

• ChemBase编号: 253948
• 分子式: C14H10F3N3O2
• 平均质量: 309.2433096
• 单一同位素质量: 309.07251124
• SMILES: c1(c(cnn1c1cc(C#N)ccc1)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1cnn(c1C(F)(F)F)c1cccc(c1)C#N
• InChI: InChI=1S/C14H10F3N3O2/c1-2-22-13(21)11-8-19-20(12(11)14(15,16)17)10-5-3-4-9(6-10)7-18/h3-6,8H,2H2,1H3
• InChIKey: NLOMDRDZZCLQSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-cyanophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(3-cyanophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
• 别名: ethyl 1-(3-cyanophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

登记号

• MDL号: MFCD09403612
• PubChem SID: 164309858
• PubChem CID: 17485404

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.073294
• LogD (pH = 7.4): 3.073295
• Log P: 3.073295
• 摩尔折射率: 72.7664 cm^3
• 极化性: 26.689808 Å^3
• 极化表面积: 67.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.619

产品相关信息

• 纯度: 95%