4-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 666634
• 分子式: C13H9F2N3O3
• 平均质量: 293.2256664
• 单一同位素质量: 293.0611976
• SMILES: c12c(NC(=O)CC1c1cc3OC(Oc3cc1)(F)F)n[nH]c2
• Canonical SMILES: O=C1Nc2n[nH]cc2C(C1)c1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C13H9F2N3O3/c14-13(15)20-9-2-1-6(3-10(9)21-13)7-4-11(19)17-12-8(7)5-16-18-12/h1-3,5,7H,4H2,(H2,16,17,18,19)
• InChIKey: FBUWTLBFIBSQOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 11.509424
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8520474
• LogD (pH = 7.4): 2.852029
• Log P: 2.8520613
• 摩尔折射率: 66.6672 cm^3
• 极化性: 24.885847 Å^3
• 极化表面积: 76.24 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: 2
• Log P: 3.29
• LOG S: -4.14
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 1