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

• ChemBase编号: 612819
• 分子式: C19H15N5O2
• 平均质量: 345.3547
• 单一同位素质量: 345.12257475
• SMILES: c12c(n(nc1c1ccccc1)C)NC(=O)CC2c1cc2c(non2)cc1
• Canonical SMILES: O=C1CC(c2ccc3c(c2)non3)c2c(N1)n(C)nc2c1ccccc1
• InChI: InChI=1S/C19H15N5O2/c1-24-19-17(18(21-24)11-5-3-2-4-6-11)13(10-16(25)20-19)12-7-8-14-15(9-12)23-26-22-14/h2-9,13H,10H2,1H3,(H,20,25)
• InChIKey: PQICHKGCBVAWOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.199507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8376324
• LogD (pH = 7.4): 2.8376899
• Log P: 2.8376913
• 摩尔折射率: 107.8272 cm^3
• 极化性: 38.073215 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.16
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 2