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

• ChemBase编号: 770460
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c12c([nH]c(n1)c1cc(c(cc1)OC)OC)c(nn2c1ccccc1)C
• Canonical SMILES: COc1cc(ccc1OC)c1[nH]c2c(n1)n(nc2C)c1ccccc1
• InChI: InChI=1S/C19H18N4O2/c1-12-17-19(23(22-12)14-7-5-4-6-8-14)21-18(20-17)13-9-10-15(24-2)16(11-13)25-3/h4-11H,1-3H3,(H,20,21)
• InChIKey: RQAFGFFKUZYYJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.098727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1785204
• LogD (pH = 7.4): 3.189353
• Log P: 3.1971333
• 摩尔折射率: 106.1518 cm^3
• 极化性: 38.13723 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: 4.45
• LOG S: -5.44
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 7