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

• ChemBase编号: 591472
• 分子式: C13H13N5O3
• 平均质量: 287.27402
• 单一同位素质量: 287.1018393
• SMILES: n12c(C(=O)NCCOc3nonc3C)cccc1ccn2
• Canonical SMILES: O=C(c1cccc2n1ncc2)NCCOc1nonc1C
• InChI: InChI=1S/C13H13N5O3/c1-9-13(17-21-16-9)20-8-7-14-12(19)11-4-2-3-10-5-6-15-18(10)11/h2-6H,7-8H2,1H3,(H,14,19)
• InChIKey: HTYHRLDZZVKSNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.658838
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45616806
• LogD (pH = 7.4): 0.45622236
• Log P: 0.45622307
• 摩尔折射率: 85.6583 cm^3
• 极化性: 27.709827 Å^3
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.7
• LOG S: -1.89
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 5