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

• ChemBase编号: 497678
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c12c(n(nc1c1cnccc1)C)NC(=O)CC2/C(=C/c1occc1)/C
• Canonical SMILES: O=C1CC(/C(=C/c2ccco2)/C)c2c(N1)n(C)nc2c1cccnc1
• InChI: InChI=1S/C19H18N4O2/c1-12(9-14-6-4-8-25-14)15-10-16(24)21-19-17(15)18(22-23(19)2)13-5-3-7-20-11-13/h3-9,11,15H,10H2,1-2H3,(H,21,24)/b12-9+
• InChIKey: SNWXHTXXLYGXCH-FMIVXFBMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.19742
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1661758
• LogD (pH = 7.4): 2.1832955
• Log P: 2.1835198
• 摩尔折射率: 106.585 cm^3
• 极化性: 36.7605 Å^3
• 极化表面积: 72.95 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: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.45
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 3