3-cyclobutyl-4-(3-ethoxy-2-hydroxyphenyl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 746654
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c12c(n[nH]c1C1CCC1)NC(=O)CC2c1c(c(OCC)ccc1)O
• Canonical SMILES: CCOc1cccc(c1O)C1CC(=O)Nc2c1c([nH]n2)C1CCC1
• InChI: InChI=1S/C18H21N3O3/c1-2-24-13-8-4-7-11(17(13)23)12-9-14(22)19-18-15(12)16(20-21-18)10-5-3-6-10/h4,7-8,10,12,23H,2-3,5-6,9H2,1H3,(H2,19,20,21,22)
• InChIKey: OFQJYPLKARXTGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.727215
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.7994988
• LogD (pH = 7.4): 2.7975292
• Log P: 2.799554
• 摩尔折射率: 92.9672 cm^3
• 极化性: 34.26108 Å^3
• 极化表面积: 87.24 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: 3
• Log P: 2.52
• LOG S: -3.74
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 4