N'-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methylidene]-4-(trifluoromethyl)benzohydrazide

• ChemBase编号: 95733
• 分子式: C14H12ClF3N4O
• 平均质量: 344.7194896
• 单一同位素质量: 344.06517336
• SMILES: n1(c(c(c(n1)C)/C=N/NC(=O)c1ccc(cc1)C(F)(F)F)Cl)C
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)N/N=C/c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C14H12ClF3N4O/c1-8-11(12(15)22(2)21-8)7-19-20-13(23)9-3-5-10(6-4-9)14(16,17)18/h3-7H,1-2H3,(H,20,23)
• InChIKey: DOWHSXJSXVYMPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methylidene]-4-(trifluoromethyl)benzohydrazide
• IUPAC传统名: N'-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylidene]-4-(trifluoromethyl)benzohydrazide
• 别名: N'1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methylidene]-4-(trifluoromethyl)benzene-1-carbohydrazide

登记号

• MDL号: MFCD00102626
• PubChem SID: 162082382
• PubChem CID: 9582288

理论计算性质

• Acid pKa: 10.381025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7191038
• LogD (pH = 7.4): 2.7188652
• Log P: 2.7192688
• 摩尔折射率: 92.51 cm^3
• 极化性: 28.864891 Å^3
• 极化表面积: 59.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true