ethyl 1-methyl-3-phenyl-1H-pyrazole-5-carboxylate

• ChemBase编号: 92941
• 分子式: C13H14N2O2
• 平均质量: 230.26246
• 单一同位素质量: 230.1055277
• SMILES: n1c(c2ccccc2)cc(n1C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C13H14N2O2/c1-3-17-13(16)12-9-11(14-15(12)2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
• InChIKey: JDJQHVJXMXXKFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-methyl-3-phenyl-1H-pyrazole-5-carboxylate
• IUPAC传统名: ethyl 2-methyl-5-phenylpyrazole-3-carboxylate
• 别名: 5-(Ethoxycarbonyl)-1-methyl-3-phenyl-1H-pyrazole; 1-[5-(Ethoxycarbonyl)-1-methyl-1H-pyrazol-3-yl]benzene; Ethyl 1-methyl-3-phenyl-1H-pyrazole-5-carboxylate 97%

登记号

• CAS号: 10250-63-2
• MDL号: MFCD03933288
• PubChem SID: 162079639
• PubChem CID: 4166529

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.714462
• LogD (pH = 7.4): 2.7144675
• Log P: 2.7144675
• 摩尔折射率: 76.377 cm^3
• 极化性: 26.122862 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

安全信息

• 保存注意事项: Irritant/Harmful