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

• ChemBase编号: 611813
• 分子式: C15H15N3O
• 平均质量: 253.2991
• 单一同位素质量: 253.12151212
• SMILES: c12c(NC(=O)CC1/C(=C/c1ccccc1)/C)n[nH]c2
• Canonical SMILES: O=C1Nc2n[nH]cc2C(C1)/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C15H15N3O/c1-10(7-11-5-3-2-4-6-11)12-8-14(19)17-15-13(12)9-16-18-15/h2-7,9,12H,8H2,1H3,(H2,16,17,18,19)/b10-7+
• InChIKey: ZQJHLMNUQMBVLD-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1E)-1-phenylprop-1-en-2-yl]-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-[(1E)-1-phenylprop-1-en-2-yl]-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 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: 11.510542
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6893466
• LogD (pH = 7.4): 2.6893282
• Log P: 2.6893604
• 摩尔折射率: 77.431 cm^3
• 极化性: 28.078169 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.51
• LOG S: -3.19
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 2