5-ethoxy-3-methyl-1H-pyrazole hydrochloride

• ChemBase编号: 144157
• 分子式: C6H11ClN2O
• 平均质量: 162.61734
• 单一同位素质量: 162.05599066
• SMILES: CCOc1cc(n[nH]1)C.Cl
• Canonical SMILES: CCOc1[nH]nc(c1)C.Cl
• InChI: InChI=1S/C6H10N2O.ClH/c1-3-9-6-4-5(2)7-8-6;/h4H,3H2,1-2H3,(H,7,8);1H
• InChIKey: UUEKWBHKWFMZKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethoxy-3-methyl-1H-pyrazole hydrochloride
• IUPAC传统名: 3-ethoxy-5-methyl-2H-pyrazole hydrochloride
• 别名: 5-Ethoxy-3-methyl-1H-pyrazole hydrochloride

登记号

• MDL号: MFCD18071230
• PubChem SID: 162238374
• PubChem CID: 53398899

理论计算性质

• Acid pKa: 12.358283
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6951733
• LogD (pH = 7.4): 0.6971971
• Log P: 0.69722766
• 摩尔折射率: 34.802 cm^3
• 极化性: 13.267141 Å^3
• 极化表面积: 37.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C6H11ClN2O

详细说明

Sigma Aldrich - CBR00897

Other Notes
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