2-[1-(2H-1,3-benzodioxol-5-yl)-5-[2-(methylsulfanyl)-1,3-thiazol-4-yl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 527902
• 分子式: C15H13N5O3S2
• 平均质量: 375.42542
• 单一同位素质量: 375.0459813
• SMILES: c1(n(nc(n1)CC(=O)N)c1cc2c(OCO2)cc1)c1nc(sc1)SC
• Canonical SMILES: CSc1scc(n1)c1nc(nn1c1ccc2c(c1)OCO2)CC(=O)N
• InChI: InChI=1S/C15H13N5O3S2/c1-24-15-17-9(6-25-15)14-18-13(5-12(16)21)19-20(14)8-2-3-10-11(4-8)23-7-22-10/h2-4,6H,5,7H2,1H3,(H2,16,21)
• InChIKey: ZPAAAUFATHTUKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2H-1,3-benzodioxol-5-yl)-5-[2-(methylsulfanyl)-1,3-thiazol-4-yl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2H-1,3-benzodioxol-5-yl)-5-[2-(methylsulfanyl)-1,3-thiazol-4-yl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-{1-(1,3-benzodioxol-5-yl)-5-[2-(methylthio)-1,3-thiazol-4-yl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.888934
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9324105
• LogD (pH = 7.4): 2.932412
• Log P: 2.932412
• 摩尔折射率: 104.3216 cm^3
• 极化性: 36.917667 Å^3
• 极化表面积: 105.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.77
• 极化表面积: 105.15 Å^2
• 可自由旋转的化学键: 5