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

• ChemBase编号: 497482
• 分子式: C19H14N6
• 平均质量: 326.35466
• 单一同位素质量: 326.12799448
• SMILES: c12nc(c3c(n[nH]c3)c3ccccc3)[nH]c1cnn2c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1n[nH]cc1c1nc2c([nH]1)cnn2c1ccccc1
• InChI: InChI=1S/C19H14N6/c1-3-7-13(8-4-1)17-15(11-20-24-17)18-22-16-12-21-25(19(16)23-18)14-9-5-2-6-10-14/h1-12H,(H,20,24)(H,22,23)
• InChIKey: OAUJLSPSFUFVCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.574499
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7126234
• LogD (pH = 7.4): 3.6937141
• Log P: 3.7183652
• 摩尔折射率: 107.0855 cm^3
• 极化性: 39.19865 Å^3
• 极化表面积: 75.18 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: 2
• Log P: 4.21
• LOG S: -5.17
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 3