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

• ChemBase编号: 829597
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c12c(c(nn1C1CCCCC1)O)C(c1cc(no1)C(C)C)CC(=O)N2
• Canonical SMILES: O=C1CC(c2onc(c2)C(C)C)c2c(N1)n(nc2O)C1CCCCC1
• InChI: InChI=1S/C18H24N4O3/c1-10(2)13-9-14(25-21-13)12-8-15(23)19-17-16(12)18(24)20-22(17)11-6-4-3-5-7-11/h9-12H,3-8H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: USWLOJBGPWEPQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6027923
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1228926
• LogD (pH = 7.4): 2.9207106
• Log P: 3.1262407
• 摩尔折射率: 105.4842 cm^3
• 极化性: 35.048897 Å^3
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.23
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 3