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

• ChemBase编号: 83933
• 分子式: C24H20Cl3N3O3
• 平均质量: 504.7929
• 单一同位素质量: 503.05702456
• SMILES: N1(C(=O)C(=C(C1=O)Nc1cc(c(cc1)Cl)Cl)[n+]1ccc(cc1)C)Cc1ccc(cc1)OC.[Cl-]
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)C(=C(C1=O)[n+]1ccc(cc1)C)Nc1ccc(c(c1)Cl)Cl.[Cl-]
• InChI: InChI=1S/C24H19Cl2N3O3.ClH/c1-15-9-11-28(12-10-15)22-21(27-17-5-8-19(25)20(26)13-17)23(30)29(24(22)31)14-16-3-6-18(32-2)7-4-16;/h3-13H,14H2,1-2H3;1H
• InChIKey: INRLAYMIEPPZLS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01935580
• PubChem SID: 162071049
• PubChem CID: 2781142

理论计算性质

• 可自由旋转的化学键: 6
• 里宾斯基五规则: false
• Acid pKa: 9.443377
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07350824
• LogD (pH = 7.4): 0.06983856
• Log P: 0.07355525
• 摩尔折射率: 127.6952 cm^3
• 极化性: 47.64865 Å^3
• 极化表面积: 62.52 Å^2