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

• ChemBase编号: 536769
• 分子式: C12H8F2N4O2
• 平均质量: 278.2143264
• 单一同位素质量: 278.06153196
• SMILES: c12nc([nH]c1cnn2C)c1c2OC(Oc2ccc1)(F)F
• Canonical SMILES: Cn1ncc2c1nc([nH]2)c1cccc2c1OC(O2)(F)F
• InChI: InChI=1S/C12H8F2N4O2/c1-18-11-7(5-15-18)16-10(17-11)6-3-2-4-8-9(6)20-12(13,14)19-8/h2-5H,1H3,(H,16,17)
• InChIKey: VHSODBWVEQEXHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.891254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7248528
• LogD (pH = 7.4): 2.7268658
• Log P: 2.739125
• 摩尔折射率: 83.0124 cm^3
• 极化性: 24.83969 Å^3
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.14
• LOG S: -4.76
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 1