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

• ChemBase编号: 546774
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: c12c(C3c4c(n(nc4)c4ccccc4)NC(=O)C3)cnn1c(cc(n2)C)C
• Canonical SMILES: O=C1Nc2n(ncc2C(C1)c1cnn2c1nc(C)cc2C)c1ccccc1
• InChI: InChI=1S/C20H18N6O/c1-12-8-13(2)25-19(23-12)16(10-21-25)15-9-18(27)24-20-17(15)11-22-26(20)14-6-4-3-5-7-14/h3-8,10-11,15H,9H2,1-2H3,(H,24,27)
• InChIKey: LHXCQGLIGQNCED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.957624
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1231592
• LogD (pH = 7.4): 2.123208
• Log P: 2.1232097
• 摩尔折射率: 113.9013 cm^3
• 极化性: 38.571545 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: 2.91
• LOG S: -4.3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 2