2-chloro-N'-[5-methyl-1-(2,4,6-trichlorophenyl)-1H-pyrazole-3-carbonyl]acetohydrazide

• ChemBase编号: 86437
• 分子式: C13H10Cl4N4O2
• 平均质量: 396.0561
• 单一同位素质量: 393.9557863
• SMILES: n1(c2c(cc(cc2Cl)Cl)Cl)nc(C(=O)NNC(=O)CCl)cc1C
• Canonical SMILES: ClCC(=O)NNC(=O)c1nn(c(c1)C)c1c(Cl)cc(cc1Cl)Cl
• InChI: InChI=1S/C13H10Cl4N4O2/c1-6-2-10(13(23)19-18-11(22)5-14)20-21(6)12-8(16)3-7(15)4-9(12)17/h2-4H,5H2,1H3,(H,18,22)(H,19,23)
• InChIKey: SGGJPRHXKFDUDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N'-[5-methyl-1-(2,4,6-trichlorophenyl)-1H-pyrazole-3-carbonyl]acetohydrazide
• IUPAC传统名: 2-chloro-N'-[5-methyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonyl]acetohydrazide
• 别名: N'3-(2-chloroacetyl)-5-methyl-1-(2,4,6-trichlorophenyl)-1H-pyrazole-3-carbohydrazide

登记号

• MDL号: MFCD00177267
• PubChem SID: 162073553
• PubChem CID: 2798904

理论计算性质

• Acid pKa: 6.294114
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.198326
• LogD (pH = 7.4): 2.5065916
• Log P: 3.2551448
• 摩尔折射率: 90.3093 cm^3
• 极化性: 34.638145 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true