(3,5-dimethyl-1H-pyrazol-4-yl)methanamine; bis(methanesulfonic acid)

• ChemBase编号: 310314
• 分子式: C8H19N3O6S2
• 平均质量: 317.38296
• 单一同位素质量: 317.07152734
• SMILES: S(=O)(=O)(O)C.S(=O)(=O)(O)C.c1(c([nH]nc1C)C)CN
• Canonical SMILES: CS(=O)(=O)O.CS(=O)(=O)O.NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C6H11N3.2CH4O3S/c1-4-6(3-7)5(2)9-8-4;2*1-5(2,3)4/h3,7H2,1-2H3,(H,8,9);2*1H3,(H,2,3,4)
• InChIKey: QKTSXEKABLXQCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3,5-dimethyl-1H-pyrazol-4-yl)methanamine; bis(methanesulfonic acid)
• IUPAC传统名: (3,5-dimethyl-1H-pyrazol-4-yl)methanamine; bis(methanesulfonic acid)
• 别名: [(3,5-dimethyl-1H-pyrazol-4-yl)methyl]amine dimethanesulfonate

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -3.197184
• LogD (pH = 7.4): -1.9623891
• Log P: -0.26587027
• 摩尔折射率: 37.96 cm^3
• 极化性: 14.021697 Å^3
• 极化表面积: 54.7 Å^2