4-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3-(propan-2-yl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 762670
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c12c(n[nH]c1C(C)C)NC(=O)CC2/C=C/c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(/C=C/C2CC(=O)Nc3c2c([nH]n3)C(C)C)ccc1O
• InChI: InChI=1S/C18H21N3O3/c1-10(2)17-16-12(9-15(23)19-18(16)21-20-17)6-4-11-5-7-13(22)14(8-11)24-3/h4-8,10,12,22H,9H2,1-3H3,(H2,19,20,21,23)/b6-4+
• InChIKey: HIDANSAGAPVCON-GQCTYLIASA-N

名称和登记号

名称

• IUPAC标准名: 4-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3-(propan-2-yl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3-isopropyl-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-[(E)-2-(4-hydroxy-3-methoxyphenyl)vinyl]-3-isopropyl-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 9.9867735
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.0717728
• LogD (pH = 7.4): 3.0707042
• Log P: 3.071819
• 摩尔折射率: 95.7384 cm^3
• 极化性: 34.812366 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: 2.49
• LOG S: -3.71
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 4