2-(2-ethyl-1H-imidazol-1-yl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}acetamide

• ChemBase编号: 733409
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: n12c(c(cn1)CNC(=O)Cn1c(ncc1)CC)cccc2
• Canonical SMILES: CCc1nccn1CC(=O)NCc1cnn2c1cccc2
• InChI: InChI=1S/C15H17N5O/c1-2-14-16-6-8-19(14)11-15(21)17-9-12-10-18-20-7-4-3-5-13(12)20/h3-8,10H,2,9,11H2,1H3,(H,17,21)
• InChIKey: OPVDOMILJVDTJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.851019
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.06866531
• LogD (pH = 7.4): 0.8759015
• Log P: 1.0511795
• 摩尔折射率: 90.3131 cm^3
• 极化性: 30.689795 Å^3
• 极化表面积: 64.22 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: 0.62
• LOG S: -1.8
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5