1-(3-chloropropyl)-1H-pyrazole hydrochloride

• ChemBase编号: 143861
• 分子式: C6H10Cl2N2
• 平均质量: 181.063
• 单一同位素质量: 180.02210369
• SMILES: c1cnn(c1)CCCCl.Cl
• Canonical SMILES: ClCCCn1cccn1.Cl
• InChI: InChI=1S/C6H9ClN2.ClH/c7-3-1-5-9-6-2-4-8-9;/h2,4,6H,1,3,5H2;1H
• InChIKey: INPITCVCAOUVFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloropropyl)-1H-pyrazole hydrochloride
• IUPAC传统名: 1-(3-chloropropyl)pyrazole hydrochloride
• 别名: 1-(3-Chloropropyl)-1H-pyrazole hydrochloride

登记号

• MDL号: MFCD18071222
• PubChem SID: 162238078
• PubChem CID: 53398889

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.1254194
• LogD (pH = 7.4): 1.1255537
• Log P: 1.1255555
• 摩尔折射率: 49.1701 cm^3
• 极化性: 14.419525 Å^3
• 极化表面积: 17.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C6H10Cl2N2

详细说明

Sigma Aldrich - CBR00878

Other Notes
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