methyl 2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)acetate

• ChemBase编号: 124567
• 分子式: C8H11BrN2O2
• 平均质量: 247.08914
• 单一同位素质量: 246.0003896
• SMILES: n1(nc(c(c1C)Br)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1nc(c(c1C)Br)C
• InChI: InChI=1S/C8H11BrN2O2/c1-5-8(9)6(2)11(10-5)4-7(12)13-3/h4H2,1-3H3
• InChIKey: KWNTXKDWQXWHBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)acetate
• IUPAC传统名: methyl 2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetate
• 别名: methyl 2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)acetate

登记号

• PubChem SID: 162218920
• PubChem CID: 25247759

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1240344
• LogD (pH = 7.4): 1.1246594
• Log P: 1.1246674
• 摩尔折射率: 63.1791 cm^3
• 极化性: 19.95715 Å^3
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true