4-[(E)-2-(furan-2-yl)ethenyl]-3-methyl-2-propyl-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 463700
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c12c(c(n(n1)CCC)C)C(/C=C/c1occc1)CC(=O)N2
• Canonical SMILES: CCCn1nc2c(c1C)C(/C=C/c1ccco1)CC(=O)N2
• InChI: InChI=1S/C16H19N3O2/c1-3-8-19-11(2)15-12(6-7-13-5-4-9-21-13)10-14(20)17-16(15)18-19/h4-7,9,12H,3,8,10H2,1-2H3,(H,17,18,20)/b7-6+
• InChIKey: BFBSGEORGGZDAG-VOTSOKGWSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(E)-2-(furan-2-yl)ethenyl]-3-methyl-2-propyl-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-[(E)-2-(furan-2-yl)ethenyl]-3-methyl-2-propyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-[(E)-2-(2-furyl)vinyl]-3-methyl-2-propyl-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 11.506913
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7087855
• LogD (pH = 7.4): 2.708781
• Log P: 2.7088134
• 摩尔折射率: 95.1782 cm^3
• 极化性: 30.318926 Å^3
• 极化表面积: 60.06 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: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.21
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 4