1-(azetidin-3-yl)-3,5-dimethyl-1H-pyrazole dihydrochloride

• ChemBase编号: 143860
• 分子式: C8H15Cl2N3
• 平均质量: 224.1308
• 单一同位素质量: 223.06430286
• SMILES: Cc1cc(n(n1)C1CNC1)C.Cl.Cl
• Canonical SMILES: Cc1cc(nn1C1CNC1)C.Cl.Cl
• InChI: InChI=1S/C8H13N3.2ClH/c1-6-3-7(2)11(10-6)8-4-9-5-8;;/h3,8-9H,4-5H2,1-2H3;2*1H
• InChIKey: DMHQQQXFDORIKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azetidin-3-yl)-3,5-dimethyl-1H-pyrazole dihydrochloride
• IUPAC传统名: 1-(azetidin-3-yl)-3,5-dimethylpyrazole dihydrochloride
• 别名: 1-(3-Azetidinyl)-3,5-dimethyl-1H-pyrazole dihydrochloride; 1-(azetidin-3-yl)-3,5-dimethyl-1H-pyrazole dihydrochloride

登记号

• MDL号: MFCD09864483
• PubChem SID: 162238077
• PubChem CID: 47000791

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.8287919
• LogD (pH = 7.4): -1.4381815
• Log P: 0.25587606
• 摩尔折射率: 55.1282 cm^3
• 极化性: 16.899103 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.327

产品相关信息

• 纯度: 95%
• Empirical Formula (Hill Notation): C8H15Cl2N3

详细说明

Sigma Aldrich - CBR00668

Other Notes
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