methyl 1-(4-cyanophenyl)-4-(2-hydroxyethyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylate

• ChemBase编号: 264970
• 分子式: C14H13N3O4
• 平均质量: 287.27072
• 单一同位素质量: 287.09060591
• SMILES: c1(c(c(=O)n([nH]1)c1ccc(C#N)cc1)CCO)C(=O)OC
• Canonical SMILES: OCCc1c([nH]n(c1=O)c1ccc(cc1)C#N)C(=O)OC
• InChI: InChI=1S/C14H13N3O4/c1-21-14(20)12-11(6-7-18)13(19)17(16-12)10-4-2-9(8-15)3-5-10/h2-5,16,18H,6-7H2,1H3
• InChIKey: MNEWXBJZNVNHCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(4-cyanophenyl)-4-(2-hydroxyethyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 1-(4-cyanophenyl)-4-(2-hydroxyethyl)-5-oxo-2H-pyrazole-3-carboxylate
• 别名: methyl 1-(4-cyanophenyl)-4-(2-hydroxyethyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylate

登记号

• MDL号: MFCD14705687
• PubChem SID: 164320880
• PubChem CID: 47002336

理论计算性质

• Acid pKa: 3.7359324
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.78058946
• LogD (pH = 7.4): -0.8818493
• Log P: 0.34119567
• 摩尔折射率: 84.9987 cm^3
• 极化性: 27.872997 Å^3
• 极化表面积: 102.66 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): -0.162

产品相关信息

• 纯度: 95%