4-methoxy-N-methyl-3-{1H-pyrazolo[3,4-b]pyridin-1-yl}benzamide

• ChemBase编号: 336103
• 分子式: C15H14N4O2
• 平均质量: 282.29726
• 单一同位素质量: 282.11167571
• SMILES: n1(ncc2c1nccc2)c1cc(C(=O)NC)ccc1OC
• Canonical SMILES: CNC(=O)c1ccc(c(c1)n1ncc2c1nccc2)OC
• InChI: InChI=1S/C15H14N4O2/c1-16-15(20)10-5-6-13(21-2)12(8-10)19-14-11(9-18-19)4-3-7-17-14/h3-9H,1-2H3,(H,16,20)
• InChIKey: AQZHZXPLEQQOGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.196853
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1443701
• LogD (pH = 7.4): 1.1443769
• Log P: 1.1443769
• 摩尔折射率: 78.9814 cm^3
• 极化性: 30.544373 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.8
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 3