1-methyl-3-(2-methylpropyl)-4-nitro-1H-pyrazole-5-carboxylic acid

• ChemBase编号: 121324
• 分子式: C9H13N3O4
• 平均质量: 227.21722
• 单一同位素质量: 227.09060591
• SMILES: c1(c(n(nc1CC(C)C)C)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: CC(Cc1nn(c(c1[N+](=O)[O-])C(=O)O)C)C
• InChI: InChI=1S/C9H13N3O4/c1-5(2)4-6-7(12(15)16)8(9(13)14)11(3)10-6/h5H,4H2,1-3H3,(H,13,14)
• InChIKey: GIYYGHMYUNYGKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-methylpropyl)-4-nitro-1H-pyrazole-5-carboxylic acid
• IUPAC传统名: 2-methyl-5-(2-methylpropyl)-4-nitropyrazole-3-carboxylic acid
• 别名: 3-isobutyl-1-methyl-4-nitro-1H-pyrazole-5-carboxylic acid

登记号

• PubChem SID: 162215677
• PubChem CID: 7174455

理论计算性质

• Acid pKa: 3.5021117
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.50805604
• LogD (pH = 7.4): -1.8927646
• Log P: 1.4821678
• 摩尔折射率: 67.7878 cm^3
• 极化性: 20.582775 Å^3
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true