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

• ChemBase编号: 337867
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c12c(c(nn1C(C)C)C)C(c1cc(OCc3ncccc3)ccc1)CC(=O)N2
• Canonical SMILES: O=C1CC(c2cccc(c2)OCc2ccccn2)c2c(N1)n(nc2C)C(C)C
• InChI: InChI=1S/C22H24N4O2/c1-14(2)26-22-21(15(3)25-26)19(12-20(27)24-22)16-7-6-9-18(11-16)28-13-17-8-4-5-10-23-17/h4-11,14,19H,12-13H2,1-3H3,(H,24,27)
• InChIKey: AFXCEIJKECVPJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.231493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7816489
• LogD (pH = 7.4): 2.7898414
• Log P: 2.7899475
• 摩尔折射率: 119.1418 cm^3
• 极化性: 41.133263 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -2.73
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5