3-{[1-(1-methylpiperidin-4-yl)-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]methyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 657615
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c12c(C(Cn3c(=O)oc4c3cccc4)CC(=O)N2)cnn1C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)n1ncc2c1NC(=O)CC2Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C20H23N5O3/c1-23-8-6-14(7-9-23)25-19-15(11-21-25)13(10-18(26)22-19)12-24-16-4-2-3-5-17(16)28-20(24)27/h2-5,11,13-14H,6-10,12H2,1H3,(H,22,26)
• InChIKey: HAQUAOBPGJHJSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(1-methylpiperidin-4-yl)-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]methyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 3-{[1-(1-methylpiperidin-4-yl)-6-oxo-4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl]methyl}-1,3-benzoxazol-2-one
• 别名: 1-(1-methylpiperidin-4-yl)-4-[(2-oxo-1,3-benzoxazol-3(2H)-yl)methyl]-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.27227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3107061
• LogD (pH = 7.4): -0.600589
• Log P: 0.70314
• 摩尔折射率: 115.3128 cm^3
• 极化性: 39.343246 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 0.39
• LOG S: -2.31
• 极化表面积: 85.3 Å^2
• 可自由旋转的化学键: 3