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

• ChemBase编号: 454064
• 分子式: C24H23FN4O2S2
• 平均质量: 482.5934232
• 单一同位素质量: 482.12464622
• SMILES: n1(c(nnc1CCNS(=O)(=O)c1ccccc1)SCc1c(C)cccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(CCNS(=O)(=O)c2ccccc2)nnc1SCc1ccccc1C
• InChI: InChI=1S/C24H23FN4O2S2/c1-18-7-5-6-8-19(18)17-32-24-28-27-23(29(24)21-13-11-20(25)12-14-21)15-16-26-33(30,31)22-9-3-2-4-10-22/h2-14,26H,15-17H2,1H3
• InChIKey: SPDKHUNOEYHSIB-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}benzenesulfonamide
• IUPAC传统名: N-{2-[4-(4-fluorophenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl]ethyl}benzenesulfonamide
• 别名: 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: 10.183926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.2295694
• LogD (pH = 7.4): 5.228971
• Log P: 5.2296033
• 摩尔折射率: 142.0678 cm^3
• 极化性: 51.0055 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: 4.0
• LOG S: -6.71
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 8