methyl 4-bromo-1,3-dimethyl-1H-pyrazole-5-carboxylate

• ChemBase编号: 120758
• 分子式: C7H9BrN2O2
• 平均质量: 233.06256
• 单一同位素质量: 231.98473954
• SMILES: c1(n(nc(c1Br)C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)nc(c1Br)C
• InChI: InChI=1S/C7H9BrN2O2/c1-4-5(8)6(7(11)12-3)10(2)9-4/h1-3H3
• InChIKey: NWCFXOKZBLZXJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-bromo-1,3-dimethyl-1H-pyrazole-5-carboxylate
• IUPAC传统名: methyl 4-bromo-2,5-dimethylpyrazole-3-carboxylate
• 别名: methyl 4-bromo-1,3-dimethyl-1H-pyrazole-5-carboxylate

登记号

• MDL号: MFCD19691762
• PubChem SID: 162215111
• PubChem CID: 56723871

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2246938
• LogD (pH = 7.4): 1.2247066
• Log P: 1.2247068
• 摩尔折射率: 59.0785 cm^3
• 极化性: 18.150152 Å^3
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true