4-bromo-5-ethyl-1-methyl-1H-pyrazole

• ChemBase编号: 310001
• 分子式: C6H9BrN2
• 平均质量: 189.05306
• 单一同位素质量: 187.9949103
• SMILES: n1n(c(c(c1)Br)CC)C
• Canonical SMILES: CCc1c(Br)cnn1C
• InChI: InChI=1S/C6H9BrN2/c1-3-6-5(7)4-8-9(6)2/h4H,3H2,1-2H3
• InChIKey: SYBHEVBKMQGBJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-bromo-5-ethyl-1-methyl-1H-pyrazole
• IUPAC传统名: 4-bromo-5-ethyl-1-methylpyrazole
• 别名: 4-bromo-5-ethyl-1-methyl-1H-pyrazole

登记号

• MDL号: MFCD22548406

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.8918691
• LogD (pH = 7.4): 1.8919413
• Log P: 1.8919423
• 摩尔折射率: 52.2579 cm^3
• 极化性: 15.389052 Å^3
• 极化表面积: 17.82 Å^2