3-(4-fluorophenyl)-4-[2-(2-hydroxyethoxy)phenyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 559005
• 分子式: C20H18FN3O3
• 平均质量: 367.3736232
• 单一同位素质量: 367.13321967
• SMILES: c12c(NC(=O)CC2c2c(OCCO)cccc2)[nH]nc1c1ccc(cc1)F
• Canonical SMILES: OCCOc1ccccc1C1CC(=O)Nc2c1c(n[nH]2)c1ccc(cc1)F
• InChI: InChI=1S/C20H18FN3O3/c21-13-7-5-12(6-8-13)19-18-15(11-17(26)22-20(18)24-23-19)14-3-1-2-4-16(14)27-10-9-25/h1-8,15,25H,9-11H2,(H2,22,23,24,26)
• InChIKey: NVJIBZUQVQPDAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.742123
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.6588333
• LogD (pH = 7.4): 2.6587276
• Log P: 2.6589212
• 摩尔折射率: 99.5063 cm^3
• 极化性: 38.304604 Å^3
• 极化表面积: 87.24 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: 3
• Log P: 2.65
• LOG S: -4.14
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 5