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

• ChemBase编号: 603903
• 分子式: C22H23F3N4O2S2
• 平均质量: 496.5688296
• 单一同位素质量: 496.12145266
• SMILES: n1(c(nnc1CNS(=O)(=O)c1cc(c(cc1)F)F)SCC1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(nnc1SCC1CCCCC1)CNS(=O)(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C22H23F3N4O2S2/c23-16-6-8-17(9-7-16)29-21(27-28-22(29)32-14-15-4-2-1-3-5-15)13-26-33(30,31)18-10-11-19(24)20(25)12-18/h6-12,15,26H,1-5,13-14H2
• InChIKey: PMOJPLJGYPYONN-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)-3,4-difluorobenzene-1-sulfonamide
• IUPAC传统名: N-({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}methyl)-3,4-difluorobenzenesulfonamide
• 别名: N-{[5-[(cyclohexylmethyl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl}-3,4-difluorobenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.9432535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.1542306
• LogD (pH = 7.4): 5.1435413
• Log P: 5.154383
• 摩尔折射率: 133.8924 cm^3
• 极化性: 47.57891 Å^3
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.15
• LOG S: -6.98
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 7