methyl 3-(3-methylbutyl)-1H-pyrazole-5-carboxylate

• ChemBase编号: 121236
• 分子式: C10H16N2O2
• 平均质量: 196.24624
• 单一同位素质量: 196.12117776
• SMILES: c1([nH]nc(c1)CCC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]nc(c1)CCC(C)C
• InChI: InChI=1S/C10H16N2O2/c1-7(2)4-5-8-6-9(12-11-8)10(13)14-3/h6-7H,4-5H2,1-3H3,(H,11,12)
• InChIKey: SXRJVCPPVNDTDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3-methylbutyl)-1H-pyrazole-5-carboxylate
• IUPAC传统名: methyl 5-(3-methylbutyl)-2H-pyrazole-3-carboxylate
• 别名: methyl 3-isopentyl-1H-pyrazole-5-carboxylate

登记号

• PubChem SID: 162215589
• PubChem CID: 71308078

理论计算性质

• Acid pKa: 8.962125
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2087748
• LogD (pH = 7.4): 2.1975176
• Log P: 2.2089703
• 摩尔折射率: 54.6172 cm^3
• 极化性: 20.708927 Å^3
• 极化表面积: 54.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true