5-(4,8-dimethoxynaphthalen-1-yl)-1-ethyl-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 590564
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c12nc([nH]c1cnn2CC)c1c2c(c(cc1)OC)cccc2OC
• Canonical SMILES: COc1cccc2c1c(ccc2OC)c1[nH]c2c(n1)n(nc2)CC
• InChI: InChI=1S/C18H18N4O2/c1-4-22-18-13(10-19-22)20-17(21-18)12-8-9-14(23-2)11-6-5-7-15(24-3)16(11)12/h5-10H,4H2,1-3H3,(H,20,21)
• InChIKey: LKTVSUFZRSNCRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4,8-dimethoxynaphthalen-1-yl)-1-ethyl-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 5-(4,8-dimethoxynaphthalen-1-yl)-1-ethyl-4H-pyrazolo[3,4-d]imidazole
• 别名: 5-(4,8-dimethoxy-1-naphthyl)-1-ethyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.222571
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7294052
• LogD (pH = 7.4): 2.7480834
• Log P: 2.7540894
• 摩尔折射率: 113.3008 cm^3
• 极化性: 37.228176 Å^3
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.24
• LOG S: -6.28
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 7