ethyl 1-(4-fluorophenyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylate

• ChemBase编号: 254234
• 分子式: C15H15FN2O2
• 平均质量: 274.2902032
• 单一同位素质量: 274.11175595
• SMILES: c1(nn(c2c1CCC2)c1ccc(cc1)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CCC2)c1ccc(cc1)F
• InChI: InChI=1S/C15H15FN2O2/c1-2-20-15(19)14-12-4-3-5-13(12)18(17-14)11-8-6-10(16)7-9-11/h6-9H,2-5H2,1H3
• InChIKey: VDTGPKSNSIDZEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(4-fluorophenyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylate
• IUPAC传统名: ethyl 1-(4-fluorophenyl)-4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylate
• 别名: ethyl 1-(4-fluorophenyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxylate

登记号

• MDL号: MFCD08858063
• PubChem SID: 164310144
• PubChem CID: 16365246

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5196805
• LogD (pH = 7.4): 3.5196807
• Log P: 3.5196807
• 摩尔折射率: 73.9507 cm^3
• 极化性: 27.99254 Å^3
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.809

产品相关信息

• 纯度: 95%