3-{5,5-dimethyl-5H,6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl}phenol

• ChemBase编号: 311151
• 分子式: C18H17N3O
• 平均质量: 291.34708
• 单一同位素质量: 291.13716218
• SMILES: n12c(nnc1c1cc(O)ccc1)c1c(CC2(C)C)cccc1
• Canonical SMILES: Oc1cccc(c1)c1nnc2n1C(C)(C)Cc1c2cccc1
• InChI: InChI=1S/C18H17N3O/c1-18(2)11-13-6-3-4-9-15(13)17-20-19-16(21(17)18)12-7-5-8-14(22)10-12/h3-10,22H,11H2,1-2H3
• InChIKey: OUNBBIYHRZELDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5,5-dimethyl-5H,6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl}phenol
• IUPAC传统名: 3-{5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl}phenol
• 别名: 3-(5,5-dimethyl-5,6-dihydro[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)phenol

登记号

• CAS号: 330998-71-5
• MDL号: MFCD00608468

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.600823
• LogD (pH = 7.4): 3.5973241
• Log P: 3.6010156
• 摩尔折射率: 108.6764 cm^3
• 极化性: 33.911476 Å^3
• 极化表面积: 50.94 Å^2