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

• ChemBase编号: 578659
• 分子式: C15H15N5O3
• 平均质量: 313.3113
• 单一同位素质量: 313.11748937
• SMILES: c1(c2n(nc1)CCCC2)C(=O)NCc1nc(on1)c1occc1
• Canonical SMILES: O=C(c1cnn2c1CCCC2)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C15H15N5O3/c21-14(10-8-17-20-6-2-1-4-11(10)20)16-9-13-18-15(23-19-13)12-5-3-7-22-12/h3,5,7-8H,1-2,4,6,9H2,(H,16,21)
• InChIKey: ROINBVKGIHMGGC-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}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 0.97
• LOG S: -2.31
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 103.7115 cm^3
• 极化性: 30.260878 Å^3
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.299049
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0548004
• LogD (pH = 7.4): 1.0548378
• Log P: 1.0548388