5-(furan-3-yl)-1-[(5-methylfuran-2-yl)methyl]-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 550686
• 分子式: C14H12N4O2
• 平均质量: 268.27068
• 单一同位素质量: 268.09602564
• SMILES: c12nc([nH]c1cnn2Cc1oc(cc1)C)c1cocc1
• Canonical SMILES: Cc1ccc(o1)Cn1ncc2c1nc([nH]2)c1cocc1
• InChI: InChI=1S/C14H12N4O2/c1-9-2-3-11(20-9)7-18-14-12(6-15-18)16-13(17-14)10-4-5-19-8-10/h2-6,8H,7H2,1H3,(H,16,17)
• InChIKey: XZFDSUBTHCJYJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(furan-3-yl)-1-[(5-methylfuran-2-yl)methyl]-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 5-(furan-3-yl)-1-[(5-methylfuran-2-yl)methyl]-4H-pyrazolo[3,4-d]imidazole
• 别名: 5-(3-furyl)-1-[(5-methyl-2-furyl)methyl]-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.907343
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8340675
• LogD (pH = 7.4): 1.835855
• Log P: 1.8476738
• 摩尔折射率: 93.8422 cm^3
• 极化性: 27.917778 Å^3
• 极化表面积: 72.78 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: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.84
• 极化表面积: 72.78 Å^2
• 可自由旋转的化学键: 3