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

• ChemBase编号: 58118
• 分子式: C12H12N2O2
• 平均质量: 216.23588
• 单一同位素质量: 216.08987763
• SMILES: c1(ccccc1)c1n[nH]c(c1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C12H12N2O2/c1-2-16-12(15)11-8-10(13-14-11)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,13,14)
• InChIKey: AZZHJDRWBMQEKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-phenyl-1H-pyrazole-5-carboxylate; ethyl 5-phenyl-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 5-phenyl-2H-pyrazole-3-carboxylate; ethyl 5-phenyl-1H-pyrazole-3-carboxylate
• 别名: Ethyl 3-phenyl-1H-pyrazole-5-carboxylate; Ethyl 5-phenyl-1H-pyrazole-3-carboxylate; 5-PHENYL-PYRAZOLE-3-CARBOXYLIC ACID ETHYL ESTER

登记号

• CAS号: 5932-30-9
• MDL号: MFCD03130041; MFCD02130942
• PubChem SID: 162062881
• PubChem CID: 138628

理论计算性质

• Acid pKa: 9.296051
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3907235
• LogD (pH = 7.4): 2.3854437
• Log P: 2.3907917
• 摩尔折射率: 61.161 cm^3
• 极化性: 24.357025 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

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%; 98%