methyl 4-bromo-3-tert-butyl-1-methyl-1H-pyrazole-5-carboxylate

• ChemBase编号: 121288
• 分子式: C10H15BrN2O2
• 平均质量: 275.1423
• 单一同位素质量: 274.03168973
• SMILES: c1(c(c(nn1C)C(C)(C)C)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)nc(c1Br)C(C)(C)C
• InChI: InChI=1S/C10H15BrN2O2/c1-10(2,3)8-6(11)7(9(14)15-5)13(4)12-8/h1-5H3
• InChIKey: YWJKDKIGBDDAMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-bromo-3-tert-butyl-1-methyl-1H-pyrazole-5-carboxylate
• IUPAC传统名: methyl 4-bromo-5-tert-butyl-2-methylpyrazole-3-carboxylate
• 别名: methyl 4-bromo-3-(tert-butyl)-1-methyl-1H-pyrazole-5-carboxylate

登记号

• PubChem SID: 162215641
• PubChem CID: 53263022

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.024237
• LogD (pH = 7.4): 3.024243
• Log P: 3.024243
• 摩尔折射率: 72.7809 cm^3
• 极化性: 23.546915 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