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

• ChemBase编号: 700282
• 分子式: C18H17N5O4
• 平均质量: 367.35868
• 单一同位素质量: 367.12805405
• SMILES: c1(c2n(nc1)CCCC2)C(=O)NCc1nc(on1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1cnn2c1CCCC2)NCc1noc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H17N5O4/c24-17(12-8-20-23-6-2-1-3-13(12)23)19-9-16-21-18(27-22-16)11-4-5-14-15(7-11)26-10-25-14/h4-5,7-8H,1-3,6,9-10H2,(H,19,24)
• InChIKey: UDTDOUYVGYRCCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2H-1,3-benzodioxol-5-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-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-{[5-(1,3-benzodioxol-5-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: 13.308651
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.686303
• LogD (pH = 7.4): 1.6863405
• Log P: 1.6863414
• 摩尔折射率: 117.0875 cm^3
• 极化性: 35.834217 Å^3
• 极化表面积: 104.3 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: 7
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.24
• 极化表面积: 104.3 Å^2
• 可自由旋转的化学键: 4