3-cyclobutyl-4-[(1E)-1-phenylprop-1-en-2-yl]-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 434478
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: c12c(n[nH]c1C1CCC1)NC(=O)CC2/C(=C/c1ccccc1)/C
• Canonical SMILES: O=C1Nc2n[nH]c(c2C(C1)/C(=C/c1ccccc1)/C)C1CCC1
• InChI: InChI=1S/C19H21N3O/c1-12(10-13-6-3-2-4-7-13)15-11-16(23)20-19-17(15)18(21-22-19)14-8-5-9-14/h2-4,6-7,10,14-15H,5,8-9,11H2,1H3,(H2,20,21,22,23)/b12-10+
• InChIKey: FTXSQCCSDSXRIH-ZRDIBKRKSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclobutyl-4-[(1E)-1-phenylprop-1-en-2-yl]-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-cyclobutyl-4-[(1E)-1-phenylprop-1-en-2-yl]-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-cyclobutyl-4-[(E)-1-methyl-2-phenylvinyl]-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 11.509935
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.7572293
• LogD (pH = 7.4): 3.7572272
• Log P: 3.7572596
• 摩尔折射率: 94.3751 cm^3
• 极化性: 34.638916 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.78
• LOG S: -4.67
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3