N'-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-(2,4-dichlorophenyl)(methylsulfanyl)methanimidamide

• ChemBase编号: 81286
• 分子式: C13H13Cl3N4O2S2
• 平均质量: 427.75692
• 单一同位素质量: 425.95455072
• SMILES: S(=O)(=O)(c1c(n(C)nc1C)Cl)/N=C(\Nc1ccc(cc1Cl)Cl)/SC
• Canonical SMILES: CS/C(=N/S(=O)(=O)c1c(C)nn(c1Cl)C)/Nc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C13H13Cl3N4O2S2/c1-7-11(12(16)20(2)18-7)24(21,22)19-13(23-3)17-10-5-4-8(14)6-9(10)15/h4-6H,1-3H3,(H,17,19)
• InChIKey: IJWZTLHEULJMLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-(2,4-dichlorophenyl)(methylsulfanyl)methanimidamide
• IUPAC传统名: N'-(5-chloro-1,3-dimethylpyrazol-4-ylsulfonyl)-N-(2,4-dichlorophenyl)methylsulfanylmethanimidamide
• 别名: N4-[(2,4-dichloroanilino)(methylthio)methylidene]-5-chloro-1,3-dimethyl-1H-pyrazole-4-sulphonamide

登记号

• MDL号: MFCD00121033
• PubChem SID: 162068405
• PubChem CID: 9582148

理论计算性质

• Acid pKa: 14.06609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8299687
• LogD (pH = 7.4): 3.829983
• Log P: 3.8299832
• 摩尔折射率: 111.9237 cm^3
• 极化性: 38.9172 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