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

• ChemBase编号: 120978
• 分子式: C10H16N2O2
• 平均质量: 196.24624
• 单一同位素质量: 196.12117776
• SMILES: c1(n(nc(c1)C(C)(C)C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(nn1C)C(C)(C)C
• InChI: InChI=1S/C10H16N2O2/c1-10(2,3)8-6-7(9(13)14-5)12(4)11-8/h6H,1-5H3
• InChIKey: BUXTWCPDRMXDQH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162215331
• PubChem CID: 71308030

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.255467
• LogD (pH = 7.4): 2.2554903
• Log P: 2.2554905
• 摩尔折射率: 65.1581 cm^3
• 极化性: 20.629776 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