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

• ChemBase编号: 610928
• 分子式: C19H17N3O2
• 平均质量: 319.35718
• 单一同位素质量: 319.1320768
• SMILES: c12c(n[nH]c1c1ccccc1)NC(=O)CC2/C(=C/c1occc1)/C
• Canonical SMILES: O=C1Nc2n[nH]c(c2C(C1)/C(=C/c1ccco1)/C)c1ccccc1
• InChI: InChI=1S/C19H17N3O2/c1-12(10-14-8-5-9-24-14)15-11-16(23)20-19-17(15)18(21-22-19)13-6-3-2-4-7-13/h2-10,15H,11H2,1H3,(H2,20,21,22,23)/b12-10+
• InChIKey: HQESSHDWBRXGFW-ZRDIBKRKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1E)-1-(furan-2-yl)prop-1-en-2-yl]-3-phenyl-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-[(1E)-1-(furan-2-yl)prop-1-en-2-yl]-3-phenyl-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-[(E)-2-(2-furyl)-1-methylvinyl]-3-phenyl-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 11.30138
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3168204
• LogD (pH = 7.4): 3.316781
• Log P: 3.3168335
• 摩尔折射率: 94.8356 cm^3
• 极化性: 35.89403 Å^3
• 极化表面积: 70.92 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: 3
• 质子供体: 2
• Log P: 3.78
• LOG S: -4.76
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 3