ethyl 1-ethyl-3-methyl-4-nitro-1H-pyrazole-5-carboxylate

• ChemBase编号: 122139
• 分子式: C9H13N3O4
• 平均质量: 227.21722
• 单一同位素质量: 227.09060591
• SMILES: c1(c(n(nc1C)CC)C(=O)OCC)[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)c1n(CC)nc(c1[N+](=O)[O-])C
• InChI: InChI=1S/C9H13N3O4/c1-4-11-8(9(13)16-5-2)7(12(14)15)6(3)10-11/h4-5H2,1-3H3
• InChIKey: OYXIKFCQVWSVRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-ethyl-3-methyl-4-nitro-1H-pyrazole-5-carboxylate
• IUPAC传统名: ethyl 2-ethyl-5-methyl-4-nitropyrazole-3-carboxylate
• 别名: ethyl 1-ethyl-3-methyl-4-nitro-1H-pyrazole-5-carboxylate

登记号

• PubChem SID: 162216492
• PubChem CID: 16394812

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1095529
• LogD (pH = 7.4): 1.1095542
• Log P: 1.1095542
• 摩尔折射率: 68.2776 cm^3
• 极化性: 20.81552 Å^3
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true