2-{[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase编号: 239761
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: n1(c(nnc1SCC(=O)O)c1ccc(C(C)(C)C)cc1)c1ccc(cc1)C
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccc(cc1)C)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C21H23N3O2S/c1-14-5-11-17(12-6-14)24-19(22-23-20(24)27-13-18(25)26)15-7-9-16(10-8-15)21(2,3)4/h5-12H,13H2,1-4H3,(H,25,26)
• InChIKey: IBBAKMATNPTHDA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD05678887
• PubChem SID: 164295671
• PubChem CID: 4432020

理论计算性质

• Acid pKa: 3.9996982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.503468
• LogD (pH = 7.4): 1.797325
• Log P: 5.0156
• 摩尔折射率: 131.4957 cm^3
• 极化性: 43.126083 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 5.441

产品相关信息

• 纯度: 95%