(3,5-dimethyl-1H-pyrazol-4-yl)methanamine bis(oxalic acid) hydrate

• ChemBase编号: 310313
• 分子式: C10H17N3O9
• 平均质量: 323.25668
• 单一同位素质量: 323.09647914
• SMILES: c1(c([nH]nc1C)C)CN.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O.O
• Canonical SMILES: OC(=O)C(=O)O.OC(=O)C(=O)O.NCc1c(C)n[nH]c1C.O
• InChI: InChI=1S/C6H11N3.2C2H2O4.H2O/c1-4-6(3-7)5(2)9-8-4;2*3-1(4)2(5)6;/h3,7H2,1-2H3,(H,8,9);2*(H,3,4)(H,5,6);1H2
• InChIKey: IPLWSSSPRGHSGL-UHFFFAOYSA-N

名称和登记号

名称

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

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