N'-[3,5-bis(trifluoromethyl)benzenesulfonyl]-2-(4,5-dichloro-1H-imidazol-1-yl)acetohydrazide

• ChemBase编号: 95868
• 分子式: C13H8Cl2F6N4O3S
• 平均质量: 485.1890392
• 单一同位素质量: 483.95983582
• SMILES: S(=O)(=O)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NNC(=O)Cn1c(c(Cl)nc1)Cl
• Canonical SMILES: O=C(Cn1cnc(c1Cl)Cl)NNS(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C13H8Cl2F6N4O3S/c14-10-11(15)25(5-22-10)4-9(26)23-24-29(27,28)8-2-6(12(16,17)18)1-7(3-8)13(19,20)21/h1-3,5,24H,4H2,(H,23,26)
• InChIKey: GNOKPCWVVIMXEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-[3,5-bis(trifluoromethyl)benzenesulfonyl]-2-(4,5-dichloro-1H-imidazol-1-yl)acetohydrazide
• IUPAC传统名: N'-[3,5-bis(trifluoromethyl)benzenesulfonyl]-2-(4,5-dichloroimidazol-1-yl)acetohydrazide
• 别名: N'1-[2-(4,5-dichloro-1H-imidazol-1-yl)acetyl]-3,5-di(trifluoromethyl)benzene-1-sulphonohydrazide

登记号

• MDL号: MFCD00123023
• PubChem SID: 162082517
• PubChem CID: 2780551

理论计算性质

• Acid pKa: 4.7011576
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2622087
• LogD (pH = 7.4): 3.037645
• Log P: 2.8252509
• 摩尔折射率: 91.0516 cm^3
• 极化性: 34.05732 Å^3
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true