N'-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-1-methyl-1H-pyrazole-3-carbohydrazide

• ChemBase编号: 95674
• 分子式: C13H9ClF6N4O
• 平均质量: 386.6801792
• 单一同位素质量: 386.03690793
• SMILES: n1c(cc(n1C)Cl)C(=O)NNc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(c1nn(c(c1)Cl)C)NNc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C13H9ClF6N4O/c1-24-10(14)5-9(23-24)11(25)22-21-8-3-6(12(15,16)17)2-7(4-8)13(18,19)20/h2-5,21H,1H3,(H,22,25)
• InChIKey: WEAWJGDCXXDAQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-1-methyl-1H-pyrazole-3-carbohydrazide
• IUPAC传统名: N'-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-1-methylpyrazole-3-carbohydrazide
• 别名: N'3-[3,5-di(trifluoromethyl)phenyl]-5-chloro-1-methyl-1H-pyrazole-3-carbohydrazide

登记号

• MDL号: MFCD00106218
• PubChem SID: 162082323
• PubChem CID: 2780208

理论计算性质

• Acid pKa: 11.476149
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.814551
• LogD (pH = 7.4): 3.8145196
• Log P: 3.8145518
• 摩尔折射率: 90.1017 cm^3
• 极化性: 27.348299 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true