ethyl 1-(4-fluorophenyl)-4-hydroxy-1H-pyrazole-3-carboxylate

• ChemBase编号: 113548
• 分子式: C12H11FN2O3
• 平均质量: 250.2257432
• 单一同位素质量: 250.07537044
• SMILES: n1c(c(cn1c1ccc(cc1)F)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(cc1O)c1ccc(cc1)F
• InChI: InChI=1S/C12H11FN2O3/c1-2-18-12(17)11-10(16)7-15(14-11)9-5-3-8(13)4-6-9/h3-7,16H,2H2,1H3
• InChIKey: WRWOTBYUDNAZFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(4-fluorophenyl)-4-hydroxy-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 1-(4-fluorophenyl)-4-hydroxypyrazole-3-carboxylate
• 别名: 1-(4-Fluoro-phenyl)-4-hydroxy-1H-pyrazole-3-carboxylic acid ethyl ester

登记号

• MDL号: MFCD02361225
• PubChem SID: 162099255
• PubChem CID: 730292

理论计算性质

• Acid pKa: 8.519823
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.093937
• LogD (pH = 7.4): 3.0638742
• Log P: 3.0943363
• 摩尔折射率: 63.0189 cm^3
• 极化性: 24.012915 Å^3
• 极化表面积: 64.35 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

• 分配系数: 1.62

产品相关信息

• 纯度: 95+%