1-methyl-5-[3-methyl-1-(2-methylphenyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-imidazole

• ChemBase编号: 734262
• 分子式: C16H16N6
• 平均质量: 292.33844
• 单一同位素质量: 292.14364454
• SMILES: c12c([nH]c(n2)c2n(cnc2)C)c(nn1c1c(C)cccc1)C
• Canonical SMILES: Cc1ccccc1n1nc(c2c1nc([nH]2)c1cncn1C)C
• InChI: InChI=1S/C16H16N6/c1-10-6-4-5-7-12(10)22-16-14(11(2)20-22)18-15(19-16)13-8-17-9-21(13)3/h4-9H,1-3H3,(H,18,19)
• InChIKey: VQMNPOPHZABMCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.501137
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7942036
• LogD (pH = 7.4): 2.0161562
• Log P: 2.0511043
• 摩尔折射率: 95.9956 cm^3
• 极化性: 33.44357 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.17
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 2