5-{1-benzyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1,2-dimethyl-1H-imidazole

• ChemBase编号: 755189
• 分子式: C16H16N6
• 平均质量: 292.33844
• 单一同位素质量: 292.14364454
• SMILES: c12nc(c3n(c(nc3)C)C)[nH]c1cnn2Cc1ccccc1
• Canonical SMILES: Cn1c(C)ncc1c1[nH]c2c(n1)n(nc2)Cc1ccccc1
• InChI: InChI=1S/C16H16N6/c1-11-17-9-14(21(11)2)15-19-13-8-18-22(16(13)20-15)10-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3,(H,19,20)
• InChIKey: RZVJXMKRKNPLTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-benzyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1,2-dimethyl-1H-imidazole
• IUPAC传统名: 5-{1-benzyl-4H-pyrazolo[3,4-d]imidazol-5-yl}-1,2-dimethylimidazole
• 别名: 1-benzyl-5-(1,2-dimethyl-1H-imidazol-5-yl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.804425
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9816556
• LogD (pH = 7.4): 1.5581964
• Log P: 1.5958922
• 摩尔折射率: 105.9579 cm^3
• 极化性: 32.751675 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: 2.65
• LOG S: -3.6
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3