2-{[5-(4-tert-butylphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide

• ChemBase编号: 239806
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: n1(c(nnc1SCC(=O)NN)c1ccc(C(C)(C)C)cc1)c1ccccc1
• Canonical SMILES: NNC(=O)CSc1nnc(n1c1ccccc1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C20H23N5OS/c1-20(2,3)15-11-9-14(10-12-15)18-23-24-19(27-13-17(26)22-21)25(18)16-7-5-4-6-8-16/h4-12H,13,21H2,1-3H3,(H,22,26)
• InChIKey: SSWOZPAJPMDHKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(4-tert-butylphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide
• IUPAC传统名: 2-{[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide
• 别名: 2-{[5-(4-tert-butylphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide

登记号

• MDL号: MFCD07364288
• PubChem SID: 164295716
• PubChem CID: 16637095

理论计算性质

• Acid pKa: 12.505505
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6683385
• LogD (pH = 7.4): 3.6707656
• Log P: 3.6708
• 摩尔折射率: 132.7608 cm^3
• 极化性: 43.49544 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.702

产品相关信息

• 纯度: 95%