1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-amine dihydrochloride

• ChemBase编号: 143734
• 分子式: C9H19Cl2N3
• 平均质量: 240.17326
• 单一同位素质量: 239.09560298
• SMILES: CCn1c(c(c(n1)C)C(C)N)C.Cl.Cl
• Canonical SMILES: CCn1nc(c(c1C)C(N)C)C.Cl.Cl
• InChI: InChI=1S/C9H17N3.2ClH/c1-5-12-8(4)9(6(2)10)7(3)11-12;;/h6H,5,10H2,1-4H3;2*1H
• InChIKey: MLDZCRGQWXOLME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-amine dihydrochloride
• IUPAC传统名: 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethanamine dihydrochloride
• 别名: 1-(1-Ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethanamine dihydrochloride

登记号

• MDL号: MFCD13186107
• PubChem SID: 162237951
• PubChem CID: 47000744

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.3370836
• LogD (pH = 7.4): -1.2646755
• Log P: 0.6311888
• 摩尔折射率: 62.3434 cm^3
• 极化性: 19.468071 Å^3
• 极化表面积: 43.84 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): C9H19Cl2N3

详细说明

Sigma Aldrich - CBR00655

Other Notes
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