3-ethyl-4-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 454654
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c12c(C(c3c(OCC(=C)C)c(OC)ccc3)CC(=O)N1)c(n[nH]2)CC
• Canonical SMILES: COc1cccc(c1OCC(=C)C)C1CC(=O)Nc2c1c(CC)n[nH]2
• InChI: InChI=1S/C19H23N3O3/c1-5-14-17-13(9-16(23)20-19(17)22-21-14)12-7-6-8-15(24-4)18(12)25-10-11(2)3/h6-8,13H,2,5,9-10H2,1,3-4H3,(H2,20,21,22,23)
• InChIKey: PBIFTMWKMXJKDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-4-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-ethyl-4-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-1H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-ethyl-4-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 11.757832
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8215728
• LogD (pH = 7.4): 2.8220663
• Log P: 2.8220916
• 摩尔折射率: 97.3597 cm^3
• 极化性: 36.647213 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.22
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 6