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

• ChemBase编号: 391988
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c12c([nH]c(n1)c1cc(c(cc1)OC)OC)c(nn2c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)n1nc(c2c1nc([nH]2)c1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C20H20N4O3/c1-12-18-20(24(23-12)14-6-8-15(25-2)9-7-14)22-19(21-18)13-5-10-16(26-3)17(11-13)27-4/h5-11H,1-4H3,(H,21,22)
• InChIKey: XJEJAMPBCDIHEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.0987215
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.02085
• LogD (pH = 7.4): 3.0316815
• Log P: 3.039462
• 摩尔折射率: 112.615 cm^3
• 极化性: 40.636993 Å^3
• 极化表面积: 74.19 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: 5
• 质子供体: 1
• Log P: 4.4
• LOG S: -5.61
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 9