3,4-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: 323478
• 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)c1cc(c(cc1)F)F)SCc1c(C)cccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(CCNS(=O)(=O)c2ccc(c(c2)F)F)nnc1SCc1ccccc1C
• InChI: InChI=1S/C24H21F3N4O2S2/c1-16-4-2-3-5-17(16)15-34-24-30-29-23(31(24)19-8-6-18(25)7-9-19)12-13-28-35(32,33)20-10-11-21(26)22(27)14-20/h2-11,14,28H,12-13,15H2,1H3
• InChIKey: RGGMGWRWBIEWTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-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: 3,4-difluoro-N-{2-[4-(4-fluorophenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl]ethyl}benzenesulfonamide
• 别名: 3,4-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: 8.965909
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.5148497
• LogD (pH = 7.4): 5.5047083
• Log P: 5.5150075
• 摩尔折射率: 142.5006 cm^3
• 极化性: 50.412277 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: 4.61
• LOG S: -7.44
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 8