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

• ChemBase编号: 582922
• 分子式: C16H13F2N3O5
• 平均质量: 365.2883264
• 单一同位素质量: 365.08232697
• SMILES: c12c(c(nn1CC(=O)O)C)C(c1cc3OC(Oc3cc1)(F)F)CC(=O)N2
• Canonical SMILES: O=C1CC(c2ccc3c(c2)OC(O3)(F)F)c2c(N1)n(CC(=O)O)nc2C
• InChI: InChI=1S/C16H13F2N3O5/c1-7-14-9(5-12(22)19-15(14)21(20-7)6-13(23)24)8-2-3-10-11(4-8)26-16(17,18)25-10/h2-4,9H,5-6H2,1H3,(H,19,22)(H,23,24)
• InChIKey: LOBKOJTXQXCVDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2992957
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.21849972
• LogD (pH = 7.4): -1.3692867
• Log P: 1.7282431
• 摩尔折射率: 91.4991 cm^3
• 极化性: 30.953222 Å^3
• 极化表面积: 102.68 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: 6
• 质子供体: 2
• Log P: 2.8
• LOG S: -2.79
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 3