methyl 4-bromo-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxylate

• ChemBase编号: 121296
• 分子式: C10H15BrN2O2
• 平均质量: 275.1423
• 单一同位素质量: 274.03168973
• SMILES: c1(n(nc(c1Br)CC(C)C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)nc(c1Br)CC(C)C
• InChI: InChI=1S/C10H15BrN2O2/c1-6(2)5-7-8(11)9(10(14)15-4)13(3)12-7/h6H,5H2,1-4H3
• InChIKey: XHDWWADDMIEMNM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162215649
• PubChem CID: 71308091

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6568213
• LogD (pH = 7.4): 2.6568303
• Log P: 2.6568303
• 摩尔折射率: 72.855 cm^3
• 极化性: 23.547426 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