1-methyl-3-phenyl-4-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 856157
• 分子式: C19H16N6O
• 平均质量: 344.36994
• 单一同位素质量: 344.13855916
• SMILES: c12c(n(nc1c1ccccc1)C)NC(=O)CC2c1c2n(nc1)cccn2
• Canonical SMILES: O=C1Nc2n(C)nc(c2C(C1)c1cnn2c1nccc2)c1ccccc1
• InChI: InChI=1S/C19H16N6O/c1-24-19-16(17(23-24)12-6-3-2-4-7-12)13(10-15(26)22-19)14-11-21-25-9-5-8-20-18(14)25/h2-9,11,13H,10H2,1H3,(H,22,26)
• InChIKey: DQQWJOGSESEYBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-phenyl-4-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 1-methyl-3-phenyl-4-{pyrazolo[1,5-a]pyrimidin-3-yl}-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 1-methyl-3-phenyl-4-pyrazolo[1,5-a]pyrimidin-3-yl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.198099
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1673157
• LogD (pH = 7.4): 2.167394
• Log P: 2.1673956
• 摩尔折射率: 119.466 cm^3
• 极化性: 37.48506 Å^3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.48
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 2