2-(4-methyl-2-{1H-pyrazolo[3,4-b]pyridin-1-yl}phenoxy)acetamide

• ChemBase编号: 709534
• 分子式: C15H14N4O2
• 平均质量: 282.29726
• 单一同位素质量: 282.11167571
• SMILES: n1(ncc2c1nccc2)c1c(OCC(=O)N)ccc(c1)C
• Canonical SMILES: NC(=O)COc1ccc(cc1n1ncc2c1nccc2)C
• InChI: InChI=1S/C15H14N4O2/c1-10-4-5-13(21-9-14(16)20)12(7-10)19-15-11(8-18-19)3-2-6-17-15/h2-8H,9H2,1H3,(H2,16,20)
• InChIKey: FVAKTNRYBLTELF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-2-{1H-pyrazolo[3,4-b]pyridin-1-yl}phenoxy)acetamide
• IUPAC传统名: 2-(4-methyl-2-{pyrazolo[3,4-b]pyridin-1-yl}phenoxy)acetamide
• 别名: 2-[4-methyl-2-(1H-pyrazolo[3,4-b]pyridin-1-yl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 15.50116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.254516
• LogD (pH = 7.4): 1.2545226
• Log P: 1.2545227
• 摩尔折射率: 77.9543 cm^3
• 极化性: 30.684296 Å^3
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.86
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 4