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

• ChemBase编号: 22498
• 分子式: C13H14N2O2
• 平均质量: 230.26246
• 单一同位素质量: 230.1055277
• SMILES: n1(nc(cc1C)C(=O)OCC)c1ccccc1
• Canonical SMILES: CCOC(=O)c1nn(c(c1)C)c1ccccc1
• InChI: InChI=1S/C13H14N2O2/c1-3-17-13(16)12-9-10(2)15(14-12)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3
• InChIKey: YBPIMHCENGHGMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-methyl-1-phenyl-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 5-methyl-1-phenylpyrazole-3-carboxylate
• 别名: Ethyl 5-methyl-1-phenyl-1H-pyrazole-3-carboxylate; Ethyl 5-methyl-1-phenylpyrazole-3-carboxylate

登记号

• CAS号: 81153-64-2
• MDL号: MFCD00221427
• PubChem SID: 160985805
• PubChem CID: 10900438

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8047605
• LogD (pH = 7.4): 2.804761
• Log P: 2.804761
• 摩尔折射率: 65.9713 cm^3
• 极化性: 25.440718 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

理化性质

• 熔点: 128 - 130 oC/ 3
• 沸点: 128-130°C/2.25mm

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false