5-(2,3-dihydro-1-benzofuran-5-yl)-1-(furan-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 579197
• 分子式: C17H14N4O2
• 平均质量: 306.31866
• 单一同位素质量: 306.11167571
• SMILES: c12nc([nH]c1cnn2Cc1occc1)c1cc2c(OCC2)cc1
• Canonical SMILES: c1coc(c1)Cn1ncc2c1nc([nH]2)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C17H14N4O2/c1-2-13(22-6-1)10-21-17-14(9-18-21)19-16(20-17)12-3-4-15-11(8-12)5-7-23-15/h1-4,6,8-9H,5,7,10H2,(H,19,20)
• InChIKey: PXBWPEXGXOSTLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.364957
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3582938
• LogD (pH = 7.4): 2.3855615
• Log P: 2.3900843
• 摩尔折射率: 105.9519 cm^3
• 极化性: 32.819324 Å^3
• 极化表面积: 68.87 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: 3.61
• LOG S: -4.51
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 3