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

• ChemBase编号: 408965
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c12c(c(nn1C1CCCCC1)O)C(c1cc3c(noc3cc1)C)CC(=O)N2
• Canonical SMILES: O=C1CC(c2ccc3c(c2)c(C)no3)c2c(N1)n(nc2O)C1CCCCC1
• InChI: InChI=1S/C20H22N4O3/c1-11-14-9-12(7-8-16(14)27-23-11)15-10-17(25)21-19-18(15)20(26)22-24(19)13-5-3-2-4-6-13/h7-9,13,15H,2-6,10H2,1H3,(H,21,25)(H,22,26)
• InChIKey: VWPNUPNBELXMHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6229587
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0563521
• LogD (pH = 7.4): 2.8613985
• Log P: 3.059549
• 摩尔折射率: 112.656 cm^3
• 极化性: 38.83637 Å^3
• 极化表面积: 93.18 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: 2
• Log P: 2.47
• LOG S: -3.98
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 2