1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-1H-1,2,4-triazole

• ChemBase编号: 749092
• 分子式: C18H17N7O2
• 平均质量: 363.37328
• 单一同位素质量: 363.14437282
• SMILES: c12n(c(cc(c3n(ncn3)c3cc4c(OCCO4)cc3)n1)C(C)C)ncn2
• Canonical SMILES: CC(c1cc(nc2n1ncn2)c1ncnn1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C18H17N7O2/c1-11(2)14-8-13(23-18-20-10-22-25(14)18)17-19-9-21-24(17)12-3-4-15-16(7-12)27-6-5-26-15/h3-4,7-11H,5-6H2,1-2H3
• InChIKey: RWGIATKTOAHVMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}-1,2,4-triazole
• 别名: 5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.6226604
• LogD (pH = 7.4): 2.622661
• Log P: 2.622661
• 摩尔折射率: 120.973 cm^3
• 极化性: 37.76241 Å^3
• 极化表面积: 92.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.8
• 极化表面积: 92.25 Å^2
• 可自由旋转的化学键: 3