5-(2,4-dimethoxyphenyl)-1-[(2-methoxyphenyl)methyl]-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 747369
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c12nc([nH]c1cnn2Cc1c(OC)cccc1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)c1[nH]c2c(n1)n(nc2)Cc1ccccc1OC
• InChI: InChI=1S/C20H20N4O3/c1-25-14-8-9-15(18(10-14)27-3)19-22-16-11-21-24(20(16)23-19)12-13-6-4-5-7-17(13)26-2/h4-11H,12H2,1-3H3,(H,22,23)
• InChIKey: OLGDTHBLHHPLPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-dimethoxyphenyl)-1-[(2-methoxyphenyl)methyl]-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 5-(2,4-dimethoxyphenyl)-1-[(2-methoxyphenyl)methyl]-4H-pyrazolo[3,4-d]imidazole
• 别名: 5-(2,4-dimethoxyphenyl)-1-(2-methoxybenzyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.067007
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9580035
• LogD (pH = 7.4): 2.966288
• Log P: 2.9746065
• 摩尔折射率: 123.1778 cm^3
• 极化性: 39.961617 Å^3
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.04
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 6