N-({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}methyl)-4-(trifluoromethoxy)benzene-1-sulfonamide

• ChemBase编号: 418638
• 分子式: C23H24F4N4O3S2
• 平均质量: 544.5852728
• 单一同位素质量: 544.12259553
• SMILES: n1(c(nnc1CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)SCC1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(nnc1SCC1CCCCC1)CNS(=O)(=O)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C23H24F4N4O3S2/c24-17-6-8-18(9-7-17)31-21(29-30-22(31)35-15-16-4-2-1-3-5-16)14-28-36(32,33)20-12-10-19(11-13-20)34-23(25,26)27/h6-13,16,28H,1-5,14-15H2
• InChIKey: XQOHLQIZVOVJFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.271678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 6.3000703
• LogD (pH = 7.4): 6.2995744
• Log P: 6.300091
• 摩尔折射率: 136.5299 cm^3
• 极化性: 50.013134 Å^3
• 极化表面积: 86.11 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: 7
• 质子供体: 1
• Log P: 5.92
• LOG S: -7.53
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 8