ethyl 4-bromo-5-methyl-1-phenyl-1H-pyrazole-3-carboxylate

• ChemBase编号: 22559
• 分子式: C13H13BrN2O2
• 平均质量: 309.15852
• 单一同位素质量: 308.01603967
• SMILES: n1(nc(c(c1C)Br)C(=O)OCC)c1ccccc1
• Canonical SMILES: CCOC(=O)c1nn(c(c1Br)C)c1ccccc1
• InChI: InChI=1S/C13H13BrN2O2/c1-3-18-13(17)12-11(14)9(2)16(15-12)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3
• InChIKey: VBUCVTTXWYINIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-bromo-5-methyl-1-phenyl-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-bromo-5-methyl-1-phenylpyrazole-3-carboxylate
• 别名: Ethyl 4-bromo-5-methyl-1-phenylpyrazole-3-carboxylate; Ethyl 4-bromo-5-methyl-1-phenyl-1H-pyrazole-3-carboxylate

登记号

• MDL号: MFCD09750914
• PubChem SID: 160985866
• PubChem CID: 26598038

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5735135
• LogD (pH = 7.4): 3.5735135
• Log P: 3.5735135
• 摩尔折射率: 73.5941 cm^3
• 极化性: 28.23219 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; Irritant
• TSCA收录: false