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

• ChemBase编号: 96023
• 分子式: C23H18ClF2N3O3
• 平均质量: 457.8571264
• 单一同位素质量: 457.10047557
• SMILES: N1(c2cc(c(cc2)F)F)C(=O)C(=C(C1=O)[n+]1ccc(cc1)C)Nc1ccc(cc1)OC.[Cl-]
• Canonical SMILES: COc1ccc(cc1)NC1=C([n+]2ccc(cc2)C)C(=O)N(C1=O)c1ccc(c(c1)F)F.[Cl-]
• InChI: InChI=1S/C23H17F2N3O3.ClH/c1-14-9-11-27(12-10-14)21-20(26-15-3-6-17(31-2)7-4-15)22(29)28(23(21)30)16-5-8-18(24)19(25)13-16;/h3-13H,1-2H3;1H
• InChIKey: MIXSGGAINRZVNG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01935589
• PubChem SID: 162082672
• PubChem CID: 2780846

理论计算性质

• Acid pKa: 9.39461
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9156975
• LogD (pH = 7.4): -0.91980094
• Log P: -0.9156449
• 摩尔折射率: 113.6834 cm^3
• 极化性: 41.390034 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true