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

• ChemBase编号: 113479
• 分子式: C13H14N2O4
• 平均质量: 262.26126
• 单一同位素质量: 262.09535694
• SMILES: n1c(c(cn1c1ccc(cc1)OC)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(cc1O)c1ccc(cc1)OC
• InChI: InChI=1S/C13H14N2O4/c1-3-19-13(17)12-11(16)8-15(14-12)9-4-6-10(18-2)7-5-9/h4-8,16H,3H2,1-2H3
• InChIKey: DEAWYDZTIUXURF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-hydroxy-1-(4-methoxyphenyl)-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-hydroxy-1-(4-methoxyphenyl)pyrazole-3-carboxylate
• 别名: 4-Hydroxy-1-(4-methoxy-phenyl)-1H-pyrazole-3-carboxylic acid ethyl ester

登记号

• CAS号: 39683-26-6
• MDL号: MFCD02361222
• PubChem SID: 162098961
• PubChem CID: 730287

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 8.519824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7935638
• LogD (pH = 7.4): 2.7635012
• Log P: 2.793963
• 摩尔折射率: 69.2657 cm^3
• 极化性: 26.824806 Å^3
• 极化表面积: 73.58 Å^2
• 可自由旋转的化学键: 5

分子性质

理化性质

• 分配系数: 1.425

产品相关信息

• 纯度: 95+%