4-[(1E)-1-(furan-2-yl)prop-1-en-2-yl]-N-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide

• ChemBase编号: 568506
• 分子式: C15H16N4O3
• 平均质量: 300.31254
• 单一同位素质量: 300.12224039
• SMILES: c12c(NC(=O)CC2/C(=C/c2occc2)/C)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)/C(=C/c1ccco1)/C
• InChI: InChI=1S/C15H16N4O3/c1-8(6-9-4-3-5-22-9)10-7-11(20)17-14-12(10)13(18-19-14)15(21)16-2/h3-6,10H,7H2,1-2H3,(H,16,21)(H2,17,18,19,20)/b8-6+
• InChIKey: UTSJMTIRACVEKO-SOFGYWHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7539682
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.70225215
• LogD (pH = 7.4): 0.5501295
• Log P: 0.7046072
• 摩尔折射率: 82.3648 cm^3
• 极化性: 29.698658 Å^3
• 极化表面积: 100.02 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: 3
• Log P: 0.77
• LOG S: -2.04
• 极化表面积: 100.02 Å^2
• 可自由旋转的化学键: 3