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

• ChemBase编号: 81703
• 分子式: C13H12Cl2N4O
• 平均质量: 311.16658
• 单一同位素质量: 310.03881638
• SMILES: n1(c(c(c(n1)C)/C=N/NC(=O)c1ccc(cc1)Cl)Cl)C
• Canonical SMILES: Clc1ccc(cc1)C(=O)N/N=C/c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C13H12Cl2N4O/c1-8-11(12(15)19(2)18-8)7-16-17-13(20)9-3-5-10(14)6-4-9/h3-7H,1-2H3,(H,17,20)
• InChIKey: NUPZJWLOMWPSQO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00102627
• PubChem SID: 162068822
• PubChem CID: 9582182

理论计算性质

• Acid pKa: 10.382248
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4452994
• LogD (pH = 7.4): 2.4450624
• Log P: 2.445465
• 摩尔折射率: 91.3411 cm^3
• 极化性: 29.517511 Å^3
• 极化表面积: 59.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true