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

• ChemBase编号: 784071
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: c1(c2n(nc1)CCCC2)C(=O)NCc1nc(on1)C1OCCC1
• Canonical SMILES: O=C(c1cnn2c1CCCC2)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C15H19N5O3/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/h8,12H,1-7,9H2,(H,16,21)
• InChIKey: MDQWHIZJKARYPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(oxolan-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-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.295803
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.47608018
• LogD (pH = 7.4): 0.47611755
• Log P: 0.47611853
• 摩尔折射率: 94.3994 cm^3
• 极化性: 30.4592 Å^3
• 极化表面积: 95.07 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: -0.34
• LOG S: -2.53
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 4