4-{1,3-dimethyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1-(4-methylphenyl)-1H-pyrazole

• ChemBase编号: 439852
• 分子式: C16H16N6
• 平均质量: 292.33844
• 单一同位素质量: 292.14364454
• SMILES: c12c([nH]c(n1)c1cn(nc1)c1ccc(cc1)C)c(nn2C)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc(c1)c1nc2c([nH]1)c(nn2C)C
• InChI: InChI=1S/C16H16N6/c1-10-4-6-13(7-5-10)22-9-12(8-17-22)15-18-14-11(2)20-21(3)16(14)19-15/h4-9H,1-3H3,(H,18,19)
• InChIKey: NOPLNFVKYDHODO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.682043
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.440375
• LogD (pH = 7.4): 2.434247
• Log P: 2.4537573
• 摩尔折射率: 107.17 cm^3
• 极化性: 33.442837 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: 3.51
• LOG S: -4.33
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5