5-(2,6-dimethoxyphenyl)-3-methyl-1-phenyl-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 452083
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c12c([nH]c(n1)c1c(OC)cccc1OC)c(nn2c1ccccc1)C
• Canonical SMILES: COc1cccc(c1c1nc2c([nH]1)c(nn2c1ccccc1)C)OC
• InChI: InChI=1S/C19H18N4O2/c1-12-17-19(23(22-12)13-8-5-4-6-9-13)21-18(20-17)16-14(24-2)10-7-11-15(16)25-3/h4-11H,1-3H3,(H,20,21)
• InChIKey: KNFBJQOCYOOXJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethoxyphenyl)-3-methyl-1-phenyl-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 5-(2,6-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrazolo[3,4-d]imidazole
• 别名: 5-(2,6-dimethoxyphenyl)-3-methyl-1-phenyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.436145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1916687
• LogD (pH = 7.4): 3.16371
• Log P: 3.1971333
• 摩尔折射率: 106.1518 cm^3
• 极化性: 38.147774 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: 3.68
• LOG S: -4.78
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 7