4-[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]-1-methyl-3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 711958
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c12c(n(nc1C(C)C)C)NC(=O)CC2c1c(n2nccc2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C1CC(=O)Nc2c1c(nn2C)C(C)C)n1cccn1
• InChI: InChI=1S/C20H23N5O2/c1-12(2)19-18-15(11-17(26)22-20(18)24(3)23-19)14-10-13(27-4)6-7-16(14)25-9-5-8-21-25/h5-10,12,15H,11H2,1-4H3,(H,22,26)
• InChIKey: WGRRVSFTNWLYJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]-1-methyl-3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-isopropyl-4-[5-methoxy-2-(pyrazol-1-yl)phenyl]-1-methyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-isopropyl-4-[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]-1-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.266027
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.757279
• LogD (pH = 7.4): 2.7576275
• Log P: 2.7576325
• 摩尔折射率: 115.604 cm^3
• 极化性: 39.517258 Å^3
• 极化表面积: 73.97 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: 2.87
• LOG S: -4.32
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 4