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

• ChemBase编号: 382537
• 分子式: C16H16N6
• 平均质量: 292.33844
• 单一同位素质量: 292.14364454
• SMILES: c12c(nc([nH]2)c2n(cnc2)CC)n(nc1c1ccccc1)C
• Canonical SMILES: CCn1cncc1c1[nH]c2c(n1)n(nc2c1ccccc1)C
• InChI: InChI=1S/C16H16N6/c1-3-22-10-17-9-12(22)15-18-14-13(11-7-5-4-6-8-11)20-21(2)16(14)19-15/h4-10H,3H2,1-2H3,(H,18,19)
• InChIKey: RFBRZTGKZKJQRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.1

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 8.240355
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8877707
• LogD (pH = 7.4): 2.0814536
• Log P: 2.138238
• 摩尔折射率: 106.4174 cm^3
• 极化性: 34.224487 Å^3
• 极化表面积: 64.32 Å^2