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

• ChemBase编号: 761340
• 分子式: C16H16N6
• 平均质量: 292.33844
• 单一同位素质量: 292.14364454
• SMILES: c12nc(c3c(n(nc3)c3ccccc3)C)[nH]c1cnn2CC
• Canonical SMILES: CCn1ncc2c1nc([nH]2)c1cnn(c1C)c1ccccc1
• InChI: InChI=1S/C16H16N6/c1-3-21-16-14(10-17-21)19-15(20-16)13-9-18-22(11(13)2)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3,(H,19,20)
• InChIKey: FORQILLXNANLIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.8373785
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3528347
• LogD (pH = 7.4): 2.3515358
• Log P: 2.365335
• 摩尔折射率: 107.4356 cm^3
• 极化性: 33.5242 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: 3.24
• LOG S: -4.1
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5