2-chloro-N'-{[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methylidene}benzene-1-sulfonohydrazide

• ChemBase编号: 95753
• 分子式: C12H9Cl2F3N4O2S
• 平均质量: 401.1916696
• 单一同位素质量: 399.97753657
• SMILES: n1c(c(c(n1C)Cl)/C=N/NS(=O)(=O)c1c(cccc1)Cl)C(F)(F)F
• Canonical SMILES: Clc1n(C)nc(c1/C=N/NS(=O)(=O)c1ccccc1Cl)C(F)(F)F
• InChI: InChI=1S/C12H9Cl2F3N4O2S/c1-21-11(14)7(10(19-21)12(15,16)17)6-18-20-24(22,23)9-5-3-2-4-8(9)13/h2-6,20H,1H3
• InChIKey: GONHXHUOBPRCOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N'-{[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methylidene}benzene-1-sulfonohydrazide
• IUPAC传统名: 2-chloro-N'-{[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene}benzenesulfonohydrazide
• 别名: N'1-{[5-chloro-1-methyl-3-(trifluoromethyl)-1H-4-pyrazolyl]methylene}-2-chloro-1-benzenesulphonohydrazide

登记号

• MDL号: MFCD00816918
• PubChem SID: 162082402
• PubChem CID: 9582291

理论计算性质

• Acid pKa: 8.509206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.336186
• LogD (pH = 7.4): 3.5126579
• Log P: 3.333184
• 摩尔折射率: 95.4308 cm^3
• 极化性: 31.70103 Å^3
• 极化表面积: 76.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true