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

• ChemBase编号: 680863
• 分子式: C22H24ClFN4O2S2
• 平均质量: 495.0329632
• 单一同位素质量: 494.10132393
• SMILES: S(=O)(=O)(c1c(Cl)cccc1)NCc1n(c(nn1)SCC1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(nnc1SCC1CCCCC1)CNS(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C22H24ClFN4O2S2/c23-19-8-4-5-9-20(19)32(29,30)25-14-21-26-27-22(31-15-16-6-2-1-3-7-16)28(21)18-12-10-17(24)11-13-18/h4-5,8-13,16,25H,1-3,6-7,14-15H2
• InChIKey: QWTODRFMZBNJEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.061842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.4729047
• LogD (pH = 7.4): 5.464742
• Log P: 5.473024
• 摩尔折射率: 138.2644 cm^3
• 极化性: 50.063885 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: 5.25
• LOG S: -6.82
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 7