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

• ChemBase编号: 769016
• 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)COCc1ccccc1)cccc2
• Canonical SMILES: O=C(NCc1cnn2c1cccc2)COCc1ccccc1
• InChI: InChI=1S/C17H17N3O2/c21-17(13-22-12-14-6-2-1-3-7-14)18-10-15-11-19-20-9-5-4-8-16(15)20/h1-9,11H,10,12-13H2,(H,18,21)
• InChIKey: GAJSCCJZIAOQIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.904151
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9980925
• LogD (pH = 7.4): 1.9981488
• Log P: 1.9981496
• 摩尔折射率: 94.9611 cm^3
• 极化性: 32.802517 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.28
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6