1-{4-[(3,4-dichlorophenyl)amino]-1-[2-(methoxycarbonyl)thiophen-3-yl]-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl}-4-methyl-1$l^{5}-pyridin-1-ylium chloride

• ChemBase编号: 83931
• 分子式: C22H16Cl3N3O4S
• 平均质量: 524.80414
• 单一同位素质量: 522.99271005
• SMILES: N1(c2c(C(=O)OC)scc2)C(=O)C(=C(C1=O)[n+]1ccc(cc1)C)Nc1ccc(c(c1)Cl)Cl.[Cl-]
• Canonical SMILES: COC(=O)c1sccc1N1C(=O)C(=C(C1=O)Nc1ccc(c(c1)Cl)Cl)[n+]1ccc(cc1)C.[Cl-]
• InChI: InChI=1S/C22H15Cl2N3O4S.ClH/c1-12-5-8-26(9-6-12)18-17(25-13-3-4-14(23)15(24)11-13)20(28)27(21(18)29)16-7-10-32-19(16)22(30)31-2;/h3-11H,1-2H3;1H
• InChIKey: RAODSALVADTFGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3,4-dichlorophenyl)amino]-1-[2-(methoxycarbonyl)thiophen-3-yl]-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl}-4-methyl-1$l^{5}-pyridin-1-ylium chloride
• IUPAC传统名: 1-{4-[(3,4-dichlorophenyl)amino]-1-[2-(methoxycarbonyl)thiophen-3-yl]-2,5-dioxopyrrol-3-yl}-4-methyl-1$l^{5}-pyridin-1-ylium chloride
• 别名: 1-{4-(3,4-dichloroanilino)-1-[2-(methoxycarbonyl)-3-thienyl]-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl}-4-methylpyridinium chloride

登记号

• MDL号: MFCD01935578
• PubChem SID: 162071047
• PubChem CID: 2781137

理论计算性质

• Acid pKa: 9.199214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08098768
• LogD (pH = 7.4): 0.07457222
• Log P: 0.081070185
• 摩尔折射率: 125.3122 cm^3
• 极化性: 46.48826 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false