1-[1-(4-bromo-3-methylphenyl)-2,5-dioxo-4-(phenylamino)-2,5-dihydro-1H-pyrrol-3-yl]-1$l^{5}-pyridin-1-ylium chloride

• ChemBase编号: 83921
• 分子式: C22H17BrClN3O2
• 平均质量: 470.74628
• 单一同位素质量: 469.01926648
• SMILES: N1(c2cc(c(cc2)Br)C)C(=O)C(=C(C1=O)[n+]1ccccc1)Nc1ccccc1.[Cl-]
• Canonical SMILES: O=C1N(c2ccc(c(c2)C)Br)C(=O)C(=C1Nc1ccccc1)[n+]1ccccc1.[Cl-]
• InChI: InChI=1S/C22H16BrN3O2.ClH/c1-15-14-17(10-11-18(15)23)26-21(27)19(24-16-8-4-2-5-9-16)20(22(26)28)25-12-6-3-7-13-25;/h2-14H,1H3;1H
• InChIKey: AINRIIHGKQMAER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-bromo-3-methylphenyl)-2,5-dioxo-4-(phenylamino)-2,5-dihydro-1H-pyrrol-3-yl]-1$l^{5}-pyridin-1-ylium chloride
• IUPAC传统名: 1-[1-(4-bromo-3-methylphenyl)-2,5-dioxo-4-(phenylamino)pyrrol-3-yl]-1$l^{5}-pyridin-1-ylium chloride
• 别名: 1-[4-anilino-1-(4-bromo-3-methylphenyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]pyridinium chloride

登记号

• MDL号: MFCD01935564
• PubChem SID: 162071037
• PubChem CID: 2781120

理论计算性质

• Acid pKa: 9.291346
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.27469164
• LogD (pH = 7.4): -0.27988905
• Log P: -0.27462488
• 摩尔折射率: 114.4102 cm^3
• 极化性: 42.208336 Å^3
• 极化表面积: 53.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true