3,5-dimethyl-1-(1H-1,2,3,4-tetrazol-5-yl)-1H-pyrazol-4-amine

• ChemBase编号: 309794
• 分子式: C6H9N7
• 平均质量: 179.18256
• 单一同位素质量: 179.09194332
• SMILES: n1(c2nnn[nH]2)nc(c(c1C)N)C
• Canonical SMILES: Cc1nn(c(c1N)C)c1nnn[nH]1
• InChI: InChI=1S/C6H9N7/c1-3-5(7)4(2)13(10-3)6-8-11-12-9-6/h7H2,1-2H3,(H,8,9,11,12)
• InChIKey: QNWQRSZSZSQRJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-(1H-1,2,3,4-tetrazol-5-yl)-1H-pyrazol-4-amine
• IUPAC传统名: 3,5-dimethyl-1-(1H-1,2,3,4-tetrazol-5-yl)pyrazol-4-amine
• 别名: 3,5-dimethyl-1-(1H-tetrazol-5-yl)-1H-pyrazol-4-amine

登记号

• MDL号: MFCD20502942

理论计算性质

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6672046
• LogD (pH = 7.4): -1.8041563
• Log P: -0.4988903
• 摩尔折射率: 50.5952 cm^3
• 极化性: 16.575073 Å^3
• 极化表面积: 98.3 Å^2