2-(3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-amine hydrate dihydrochloride

• ChemBase编号: 310315
• 分子式: C7H17Cl2N3O
• 平均质量: 230.13538
• 单一同位素质量: 229.07486754
• SMILES: n1[nH]c(c(c1C)CCN)C.Cl.Cl.O
• Canonical SMILES: NCCc1c(C)n[nH]c1C.O.Cl.Cl
• InChI: InChI=1S/C7H13N3.2ClH.H2O/c1-5-7(3-4-8)6(2)10-9-5;;;/h3-4,8H2,1-2H3,(H,9,10);2*1H;1H2
• InChIKey: SYLQHUMOXDLELE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-amine hydrate dihydrochloride
• IUPAC传统名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanamine hydrate dihydrochloride
• 别名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amine dihydrochloride hydrate

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -2.981814
• LogD (pH = 7.4): -2.173877
• Log P: 0.02279094
• 摩尔折射率: 42.715 cm^3
• 极化性: 15.78837 Å^3
• 极化表面积: 54.7 Å^2