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

• ChemBase编号: 416807
• 分子式: C16H13N3O2S
• 平均质量: 311.35832
• 单一同位素质量: 311.07284767
• SMILES: c12c(c(n[nH]2)c2sccc2)C(/C=C/c2occc2)CC(=O)N1
• Canonical SMILES: O=C1CC(/C=C/c2ccco2)c2c(N1)[nH]nc2c1cccs1
• InChI: InChI=1S/C16H13N3O2S/c20-13-9-10(5-6-11-3-1-7-21-11)14-15(12-4-2-8-22-12)18-19-16(14)17-13/h1-8,10H,9H2,(H2,17,18,19,20)/b6-5+
• InChIKey: NXWYJZLVDRCRJO-AATRIKPKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(E)-2-(furan-2-yl)ethenyl]-3-(thiophen-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-[(E)-2-(furan-2-yl)ethenyl]-3-(thiophen-2-yl)-1H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-[(E)-2-(2-furyl)vinyl]-3-(2-thienyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 8.850809
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8110967
• LogD (pH = 7.4): 2.796564
• Log P: 2.811303
• 摩尔折射率: 86.1338 cm^3
• 极化性: 32.723858 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: 3.52
• LOG S: -4.48
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 3