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

• ChemBase编号: 179781
• 分子式: C14H13N3O3
• 平均质量: 271.27132
• 单一同位素质量: 271.09569129
• SMILES: C(=O)(N/N=C/c1cc(c(cc1)O)OC)c1ccncc1
• Canonical SMILES: COc1cc(/C=N/NC(=O)c2ccncc2)ccc1O
• InChI: InChI=1S/C14H13N3O3/c1-20-13-8-10(2-3-12(13)18)9-16-17-14(19)11-4-6-15-7-5-11/h2-9,18H,1H3,(H,17,19)/b16-9+
• InChIKey: PSWOBQSIXLVPDV-CXUHLZMHSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(1E)-(4-hydroxy-3-methoxyphenyl)methylidene]pyridine-4-carbohydrazide
• IUPAC传统名: N'-[(1E)-(4-hydroxy-3-methoxyphenyl)methylidene]pyridine-4-carbohydrazide
• 别名: Phthivazid; Isovin; Vanizide; Vanillaberon; Ftivazide

登记号

• CAS号: 149-17-7
• PubChem SID: 164235691
• PubChem CID: 5479610

理论计算性质

• Acid pKa: 9.40966
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2828305
• LogD (pH = 7.4): 1.2801563
• Log P: 1.2842257
• 摩尔折射率: 74.5227 cm^3
• 极化性: 27.561325 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 4
• 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; Interferes with several bacterial Enzyme systems

产品相关信息

• 应用领域: Antiseptic; Tuberculostatic agent

参考文献

• Sodikov, E.S. et al., Farmakol. Toksikol. (Moscow), 1968, 31, 348, (pharmacol, tox)
• Grebennik, L.I., Sov. Med., 1968, 31, 47, (metab)
• Martindale, The Extra Pharmacopoeia, 28th/29th edn., Pharmaceutical Press, 1982, 7565
• Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, VEZ925