2,6-difluoro-N-{2-[4-(4-fluorophenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl]ethyl}benzene-1-sulfonamide

• ChemBase编号: 693956
• 分子式: C24H21F3N4O2S2
• 平均质量: 518.5743496
• 单一同位素质量: 518.10580259
• SMILES: n1(c(nnc1CCNS(=O)(=O)c1c(F)cccc1F)SCc1c(C)cccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(CCNS(=O)(=O)c2c(F)cccc2F)nnc1SCc1ccccc1C
• InChI: InChI=1S/C24H21F3N4O2S2/c1-16-5-2-3-6-17(16)15-34-24-30-29-22(31(24)19-11-9-18(25)10-12-19)13-14-28-35(32,33)23-20(26)7-4-8-21(23)27/h2-12,28H,13-15H2,1H3
• InChIKey: OGRUUXMMPKKZMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-difluoro-N-{2-[4-(4-fluorophenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl]ethyl}benzene-1-sulfonamide
• IUPAC传统名: 2,6-difluoro-N-{2-[4-(4-fluorophenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl]ethyl}benzenesulfonamide
• 别名: 2,6-difluoro-N-(2-{4-(4-fluorophenyl)-5-[(2-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 7.307194
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.5090346
• LogD (pH = 7.4): 5.222465
• Log P: 5.5150075
• 摩尔折射率: 142.5006 cm^3
• 极化性: 50.417397 Å^3
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.68
• LOG S: -7.08
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 8