N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl}ethyl)quinoline-8-sulfonamide

• ChemBase编号: 603763
• 分子式: C23H22ClN5O3S2
• 平均质量: 516.03548
• 单一同位素质量: 515.08525927
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)NCCc1n(c(nn1)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CCNS(=O)(=O)c2cccc3c2nccc3)nnc1SCC(=C)Cl
• InChI: InChI=1S/C23H22ClN5O3S2/c1-16(24)15-33-23-28-27-21(29(23)18-8-10-19(32-2)11-9-18)12-14-26-34(30,31)20-7-3-5-17-6-4-13-25-22(17)20/h3-11,13,26H,1,12,14-15H2,2H3
• InChIKey: UFVZJBXJAIRDJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl}ethyl)quinoline-8-sulfonamide
• IUPAC传统名: N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl}ethyl)quinoline-8-sulfonamide
• 别名: N-{2-[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]ethyl}-8-quinolinesulfonamide

理论计算性质

JChem

• Acid pKa: 9.518231
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.661029
• LogD (pH = 7.4): 3.6581771
• Log P: 3.6610959
• 摩尔折射率: 146.615 cm^3
• 极化性: 54.402386 Å^3
• 极化表面积: 99.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.91
• LOG S: -6.5
• 极化表面积: 99.0 Å^2
• 可自由旋转的化学键: 8