2-(3-methoxyphenyl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}acetamide

• ChemBase编号: 653694
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: n12c(c(cn1)CNC(=O)Cc1cc(OC)ccc1)cccc2
• Canonical SMILES: COc1cccc(c1)CC(=O)NCc1cnn2c1cccc2
• InChI: InChI=1S/C17H17N3O2/c1-22-15-6-4-5-13(9-15)10-17(21)18-11-14-12-19-20-8-3-2-7-16(14)20/h2-9,12H,10-11H2,1H3,(H,18,21)
• InChIKey: JHEALYRUXPAIEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenyl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}acetamide
• IUPAC传统名: 2-(3-methoxyphenyl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}acetamide
• 别名: 2-(3-methoxyphenyl)-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.077564
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1244094
• LogD (pH = 7.4): 2.124466
• Log P: 2.1244667
• 摩尔折射率: 95.0802 cm^3
• 极化性: 32.78806 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.83
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5