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

• ChemBase编号: 409191
• 分子式: C18H16N4O2
• 平均质量: 320.34524
• 单一同位素质量: 320.12732577
• SMILES: c12nc([nH]c1cnn2c1ccccc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1[nH]c2c(n1)n(nc2)c1ccccc1
• InChI: InChI=1S/C18H16N4O2/c1-23-15-9-8-12(10-16(15)24-2)17-20-14-11-19-22(18(14)21-17)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,20,21)
• InChIKey: AQYQQGYJOLWRJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.217861
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0483809
• LogD (pH = 7.4): 3.0597928
• Log P: 3.065763
• 摩尔折射率: 101.5603 cm^3
• 极化性: 36.373383 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: 4.18
• LOG S: -5.11
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 6