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

• ChemBase编号: 499808
• 分子式: C22H21FN4O2S3
• 平均质量: 488.6211432
• 单一同位素质量: 488.08106715
• SMILES: n1(c(nnc1CCNS(=O)(=O)c1sccc1)SCc1c(C)cccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(CCNS(=O)(=O)c2cccs2)nnc1SCc1ccccc1C
• InChI: InChI=1S/C22H21FN4O2S3/c1-16-5-2-3-6-17(16)15-31-22-26-25-20(27(22)19-10-8-18(23)9-11-19)12-13-24-32(28,29)21-7-4-14-30-21/h2-11,14,24H,12-13,15H2,1H3
• InChIKey: PSOKMRFWSZHADE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.798171
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.175822
• LogD (pH = 7.4): 5.160992
• Log P: 5.176041
• 摩尔折射率: 138.3335 cm^3
• 极化性: 49.718613 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: 4.15
• LOG S: -6.76
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 8