N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]pyridine-3-carbohydrazide

• ChemBase编号: 5092
• 分子式: C13H9Br2N3O3
• 平均质量: 415.03686
• 单一同位素质量: 412.90106516
• SMILES: c1ccncc1C(=O)N/N=C/c1cc(Br)c(O)c(Br)c1O
• Canonical SMILES: O=C(c1cccnc1)N/N=C/c1cc(Br)c(c(c1O)Br)O
• InChI: InChI=1S/C13H9Br2N3O3/c14-9-4-8(11(19)10(15)12(9)20)6-17-18-13(21)7-2-1-3-16-5-7/h1-6,19-20H,(H,18,21)/b17-6+
• InChIKey: PYVJEAZDEZTGIS-UBKPWBPPSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]pyridine-3-carbohydrazide
• IUPAC传统名: N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]pyridine-3-carbohydrazide
• 别名: N'-[(1E)-(3,5-DIBROMO-2,4-DIHYDROXYPHENYL)METHYLENE]NICOTINOHYDRAZIDE

登记号

• PubChem SID: 160968522; 99443916
• PubChem CID: 6248837

理论计算性质

JChem

• Log P: 2.675837
• 摩尔折射率: 85.286 cm^3
• 极化性: 31.63485 Å^3
• 极化表面积: 94.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 6.4418015
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.6250422
• LogD (pH = 7.4): 1.6017287

ALOGPS 2.1

• LOG S: -3.73
• 溶解度: 7.70e-02 g/l
• Log P: 3.42

详细说明

DrugBank - DB07445

Drug information: experimental