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

• ChemBase编号: 266039
• 分子式: C13H18Cl2N4
• 平均质量: 301.21482
• 单一同位素质量: 300.09085196
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=N)N)cc1.Cl.Cl
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=N)N.Cl.Cl
• InChI: InChI=1S/C13H16N4.2ClH/c1-9-7-10(2)17(16-9)8-11-3-5-12(6-4-11)13(14)15;;/h3-7H,8H2,1-2H3,(H3,14,15);2*1H
• InChIKey: IMVVPXYPKQWEKU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD14705832
• PubChem SID: 164321949
• PubChem CID: 47002493

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0406772
• LogD (pH = 7.4): -1.0318992
• Log P: 1.376979
• 摩尔折射率: 90.9877 cm^3
• 极化性: 25.7049 Å^3
• 极化表面积: 67.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 273 - 275°C
• 疏水性(logP): 1.256

产品相关信息

• 纯度: 95%