4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]aniline dihydrochloride

• ChemBase编号: 122815
• 分子式: C12H17Cl2N3
• 平均质量: 274.18948
• 单一同位素质量: 273.07995292
• SMILES: n1(nc(cc1C)C)Cc1ccc(N)cc1.Cl.Cl
• Canonical SMILES: Nc1ccc(cc1)Cn1nc(cc1C)C.Cl.Cl
• InChI: InChI=1S/C12H15N3.2ClH/c1-9-7-10(2)15(14-9)8-11-3-5-12(13)6-4-11;;/h3-7H,8,13H2,1-2H3;2*1H
• InChIKey: ACMFNEADGQXGJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]aniline dihydrochloride
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]aniline dihydrochloride
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]aniline dihydrochloride; 4-((3,5-dimethyl-1H-pyrazol-1-yl)methyl)aniline dihydrochloride

登记号

• MDL号: MFCD03419457
• PubChem SID: 162217168
• PubChem CID: 45123702

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.581266
• LogD (pH = 7.4): 1.6269712
• Log P: 1.6275846
• 摩尔折射率: 74.0156 cm^3
• 极化性: 23.158861 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

理化性质

• 熔点: 203 - 205°C
• 疏水性(logP): 1.526

产品相关信息

• 纯度: 95%
• 成盐信息: 2 HCl