5-(furan-3-yl)-1-(1-phenylethyl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 429034
• 分子式: C16H14N4O
• 平均质量: 278.30856
• 单一同位素质量: 278.11676109
• SMILES: c12nc([nH]c2cnn1C(c1ccccc1)C)c1cocc1
• Canonical SMILES: CC(n1ncc2c1nc([nH]2)c1cocc1)c1ccccc1
• InChI: InChI=1S/C16H14N4O/c1-11(12-5-3-2-4-6-12)20-16-14(9-17-20)18-15(19-16)13-7-8-21-10-13/h2-11H,1H3,(H,18,19)
• InChIKey: BOWPXHNCMRZTAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(furan-3-yl)-1-(1-phenylethyl)-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 5-(furan-3-yl)-1-(1-phenylethyl)-4H-pyrazolo[3,4-d]imidazole
• 别名: 5-(3-furyl)-1-(1-phenylethyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.903907
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9910574
• LogD (pH = 7.4): 2.992534
• Log P: 3.0044408
• 摩尔折射率: 100.7204 cm^3
• 极化性: 31.12624 Å^3
• 极化表面积: 59.64 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: 3.77
• LOG S: -4.45
• 极化表面积: 59.64 Å^2
• 可自由旋转的化学键: 3