5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(5-methylfuran-2-yl)methyl]-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 365772
• 分子式: C18H16N4O3
• 平均质量: 336.34464
• 单一同位素质量: 336.12224039
• SMILES: c12nc([nH]c1cnn2Cc1oc(cc1)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: Cc1ccc(o1)Cn1ncc2c1nc([nH]2)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H16N4O3/c1-11-2-4-13(25-11)10-22-18-14(9-19-22)20-17(21-18)12-3-5-15-16(8-12)24-7-6-23-15/h2-5,8-9H,6-7,10H2,1H3,(H,20,21)
• InChIKey: ZJLIBZSAHSGFQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(5-methylfuran-2-yl)methyl]-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(5-methylfuran-2-yl)methyl]-4H-pyrazolo[3,4-d]imidazole
• 别名: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(5-methyl-2-furyl)methyl]-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.315616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1920698
• LogD (pH = 7.4): 2.2155924
• Log P: 2.2205608
• 摩尔折射率: 112.2862 cm^3
• 极化性: 35.348846 Å^3
• 极化表面积: 78.1 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: 5
• 质子供体: 1
• Log P: 3.96
• LOG S: -5.03
• 极化表面积: 78.1 Å^2
• 可自由旋转的化学键: 4