N'-[(1E)-(3-hydroxyphenyl)methylidene]pyridine-4-carbohydrazide

• ChemBase编号: 179825
• 分子式: C13H11N3O2
• 平均质量: 241.24534
• 单一同位素质量: 241.08512661
• SMILES: C(=O)(N/N=C/c1cc(O)ccc1)c1ccncc1
• Canonical SMILES: Oc1cccc(c1)/C=N/NC(=O)c1ccncc1
• InChI: InChI=1S/C13H11N3O2/c17-12-3-1-2-10(8-12)9-15-16-13(18)11-4-6-14-7-5-11/h1-9,17H,(H,16,18)/b15-9+
• InChIKey: WJVBIMBJLVWPNE-OQLLNIDSSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(1E)-(3-hydroxyphenyl)methylidene]pyridine-4-carbohydrazide
• IUPAC传统名: N'-[(1E)-(3-hydroxyphenyl)methylidene]pyridine-4-carbohydrazide
• 别名: m-Oxyberon; AT-2; Acroteben

登记号

• CAS号: 840-80-2
• PubChem SID: 164235735
• PubChem CID: 5351737

理论计算性质

• Acid pKa: 9.105117
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4404476
• LogD (pH = 7.4): 1.4335839
• Log P: 1.441897
• 摩尔折射率: 68.0595 cm^3
• 极化性: 25.024733 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

药理学性质

• 生物活性机理: Inhibitor of mycolic acid synthesis and disruption of the cell wall in susceptible organisms

产品相关信息

• 简要说明: Isomers
• 应用领域: Tuberculostatic

参考文献

• Lourenco MC,Ferreira Mde L,de Souza MV,Peralta MA,Vasconcelos TR,Henriques MG (2008)
• Synthesis and anti-mycobacterial activity of (E)-N'-(monosubstituted-benzylidene)isonicotinohydrazide derivatives.
• European journal of medicinal chemistry 43, 1344-7