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

• ChemBase编号: 535053
• 分子式: C15H11N5O3
• 平均质量: 309.27954
• 单一同位素质量: 309.08618924
• SMILES: n12c(C(=O)NCc3nc(on3)c3occc3)cccc1ccn2
• Canonical SMILES: O=C(c1cccc2n1ncc2)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C15H11N5O3/c21-14(11-4-1-3-10-6-7-17-20(10)11)16-9-13-18-15(23-19-13)12-5-2-8-22-12/h1-8H,9H2,(H,16,21)
• InChIKey: FGXCCFDSOHUVAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.251738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6370345
• LogD (pH = 7.4): 1.6370888
• Log P: 1.6370895
• 摩尔折射率: 102.0624 cm^3
• 极化性: 30.543476 Å^3
• 极化表面积: 98.46 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: 6
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.3
• 极化表面积: 98.46 Å^2
• 可自由旋转的化学键: 4