ethyl 5-(3,4-dimethylphenyl)-1H-pyrazole-3-carboxylate

• ChemBase编号: 239924
• 分子式: C14H16N2O2
• 平均质量: 244.28904
• 单一同位素质量: 244.12117776
• SMILES: c1(n[nH]c(c1)c1cc(c(cc1)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]c(c1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C14H16N2O2/c1-4-18-14(17)13-8-12(15-16-13)11-6-5-9(2)10(3)7-11/h5-8H,4H2,1-3H3,(H,15,16)
• InChIKey: ZHFCMOOUQWYSST-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD07364374
• PubChem SID: 164295834
• PubChem CID: 16637167

理论计算性质

• Acid pKa: 9.32453
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4175706
• LogD (pH = 7.4): 3.412624
• Log P: 3.4176342
• 摩尔折射率: 71.2434 cm^3
• 极化性: 27.886908 Å^3
• 极化表面积: 54.98 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): 4.193

产品相关信息

• 纯度: 95%