1-(4-{1-methyl-3-phenyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenyl)-1H-imidazole

• ChemBase编号: 581517
• 分子式: C20H16N6
• 平均质量: 340.38124
• 单一同位素质量: 340.14364454
• SMILES: c12c(nc([nH]2)c2ccc(n3cncc3)cc2)n(nc1c1ccccc1)C
• Canonical SMILES: Cn1nc(c2c1nc([nH]2)c1ccc(cc1)n1cncc1)c1ccccc1
• InChI: InChI=1S/C20H16N6/c1-25-20-18(17(24-25)14-5-3-2-4-6-14)22-19(23-20)15-7-9-16(10-8-15)26-12-11-21-13-26/h2-13H,1H3,(H,22,23)
• InChIKey: XEAPPLNUGGZUOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.957329
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.008517
• LogD (pH = 7.4): 3.4759414
• Log P: 3.5193872
• 摩尔折射率: 131.8882 cm^3
• 极化性: 40.953617 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.36
• LOG S: -5.4
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3