N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 816685
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: c1(c2n(nc1)CCCC2)C(=O)NCc1cc(on1)c1occc1
• Canonical SMILES: O=C(c1cnn2c1CCCC2)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C16H16N4O3/c21-16(12-10-18-20-6-2-1-4-13(12)20)17-9-11-8-15(23-19-11)14-5-3-7-22-14/h3,5,7-8,10H,1-2,4,6,9H2,(H,17,21)
• InChIKey: WKFFKXNHQLWHHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-{[5-(2-furyl)isoxazol-3-yl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.423493
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9664668
• LogD (pH = 7.4): 0.9665044
• Log P: 0.9665053
• 摩尔折射率: 94.4166 cm^3
• 极化性: 31.736578 Å^3
• 极化表面积: 86.09 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: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.73
• 极化表面积: 86.09 Å^2
• 可自由旋转的化学键: 4