4-[4-(benzyloxy)-2-hydroxyphenyl]-1,3-dimethyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 820599
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c12c(c(nn1C)C)C(c1c(cc(OCc3ccccc3)cc1)O)CC(=O)N2
• Canonical SMILES: O=C1CC(c2ccc(cc2O)OCc2ccccc2)c2c(N1)n(C)nc2C
• InChI: InChI=1S/C21H21N3O3/c1-13-20-17(11-19(26)22-21(20)24(2)23-13)16-9-8-15(10-18(16)25)27-12-14-6-4-3-5-7-14/h3-10,17,25H,11-12H2,1-2H3,(H,22,26)
• InChIKey: SCFMFBPSKGSDBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(benzyloxy)-2-hydroxyphenyl]-1,3-dimethyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-[4-(benzyloxy)-2-hydroxyphenyl]-1,3-dimethyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-[4-(benzyloxy)-2-hydroxyphenyl]-1,3-dimethyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 9.237114
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8486366
• LogD (pH = 7.4): 2.84296
• Log P: 2.8491998
• 摩尔折射率: 114.6344 cm^3
• 极化性: 38.955723 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.65
• LOG S: -4.38
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4