2,3,3-trichloro-N'-[1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]prop-2-enehydrazide

• ChemBase编号: 95720
• 分子式: C14H8Cl3F3N4O2
• 平均质量: 427.5931296
• 单一同位素质量: 425.96649322
• SMILES: n1(c2ccccc2)c(c(cn1)C(=O)NNC(=O)C(=C(Cl)Cl)Cl)C(F)(F)F
• Canonical SMILES: O=C(c1cnn(c1C(F)(F)F)c1ccccc1)NNC(=O)C(=C(Cl)Cl)Cl
• InChI: InChI=1S/C14H8Cl3F3N4O2/c15-9(11(16)17)13(26)23-22-12(25)8-6-21-24(10(8)14(18,19)20)7-4-2-1-3-5-7/h1-6H,(H,22,25)(H,23,26)
• InChIKey: INHXHTLWOWASSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,3-trichloro-N'-[1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]prop-2-enehydrazide
• IUPAC传统名: 2,3,3-trichloro-N'-[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]prop-2-enehydrazide
• 别名: N'4-(2,3,3-trichloroacryloyl)-1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carbohydrazide

登记号

• MDL号: MFCD00098094
• PubChem SID: 162082369
• PubChem CID: 2780288

理论计算性质

• Acid pKa: 3.536665
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1095932
• LogD (pH = 7.4): 2.0751936
• Log P: 3.0176785
• 摩尔折射率: 102.0538 cm^3
• 极化性: 33.833416 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true