6-methyl-2-nitropyridin-3-yl 5-chloro-1,3-dimethyl-1H-pyrazole-4-sulfonate

• ChemBase编号: 79095
• 分子式: C11H11ClN4O5S
• 平均质量: 346.74684
• 单一同位素质量: 346.01386815
• SMILES: S(=O)(=O)(c1c(n(C)nc1C)Cl)Oc1c(nc(cc1)C)[N+](=O)[O-]
• Canonical SMILES: Cc1ccc(c(n1)[N+](=O)[O-])OS(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C11H11ClN4O5S/c1-6-4-5-8(11(13-6)16(17)18)21-22(19,20)9-7(2)14-15(3)10(9)12/h4-5H,1-3H3
• InChIKey: IDQURPAVEXDTNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-nitropyridin-3-yl 5-chloro-1,3-dimethyl-1H-pyrazole-4-sulfonate
• IUPAC传统名: 6-methyl-2-nitropyridin-3-yl 5-chloro-1,3-dimethylpyrazole-4-sulfonate
• 别名: 6-methyl-2-nitro-3-pyridyl 5-chloro-1,3-dimethyl-1H-pyrazole-4-sulphonate

登记号

• MDL号: MFCD00113199
• PubChem SID: 162043858
• PubChem CID: 2774687

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5164838
• LogD (pH = 7.4): 1.5164965
• Log P: 1.5164968
• 摩尔折射率: 89.314 cm^3
• 极化性: 30.07294 Å^3
• 极化表面积: 119.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true