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

• ChemBase编号: 83934
• 分子式: C22H18ClN3O4S
• 平均质量: 455.91402
• 单一同位素质量: 455.07065475
• SMILES: N1(c2c(C(=O)OC)scc2)C(=O)C(=C(C1=O)[n+]1ccccc1)Nc1ccc(cc1)C.[Cl-]
• Canonical SMILES: COC(=O)c1sccc1N1C(=O)C(=C(C1=O)Nc1ccc(cc1)C)[n+]1ccccc1.[Cl-]
• InChI: InChI=1S/C22H17N3O4S.ClH/c1-14-6-8-15(9-7-14)23-17-18(24-11-4-3-5-12-24)21(27)25(20(17)26)16-10-13-30-19(16)22(28)29-2;/h3-13H,1-2H3;1H
• InChIKey: FSPQJYPVCUGSTL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01935581
• PubChem SID: 162071050
• PubChem CID: 2781145

理论计算性质

• Acid pKa: 9.3531885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1270771
• LogD (pH = 7.4): -1.1315887
• Log P: -1.1270192
• 摩尔折射率: 115.7026 cm^3
• 极化性: 42.633087 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: true