2-chloro-N'-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methylidene]benzene-1-sulfonohydrazide

• ChemBase编号: 81702
• 分子式: C12H12Cl2N4O2S
• 平均质量: 347.22028
• 单一同位素质量: 346.005802
• SMILES: S(=O)(=O)(c1c(cccc1)Cl)N/N=C/c1c(n(C)nc1C)Cl
• Canonical SMILES: Cc1nn(c(c1/C=N/NS(=O)(=O)c1ccccc1Cl)Cl)C
• InChI: InChI=1S/C12H12Cl2N4O2S/c1-8-9(12(14)18(2)16-8)7-15-17-21(19,20)11-6-4-3-5-10(11)13/h3-7,17H,1-2H3
• InChIKey: CMOLZFOWNMCAMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N'-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methylidene]benzene-1-sulfonohydrazide
• IUPAC传统名: 2-chloro-N'-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylidene]benzenesulfonohydrazide
• 别名: N'1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methylidene]-2-chlorobenzene-1-sulphonohydrazide

登记号

• MDL号: MFCD00102629
• PubChem SID: 162068821
• PubChem CID: 9582181

理论计算性质

• Acid pKa: 8.509252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2036986
• LogD (pH = 7.4): 2.380313
• Log P: 2.2008555
• 摩尔折射率: 94.4206 cm^3
• 极化性: 32.04575 Å^3
• 极化表面积: 76.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true