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

• ChemBase编号: 449939
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)NCc1c2n(nc1)cccc2
• Canonical SMILES: O=C(Cc1cn(c2c1cccc2)C)NCc1cnn2c1cccc2
• InChI: InChI=1S/C19H18N4O/c1-22-13-14(16-6-2-3-8-18(16)22)10-19(24)20-11-15-12-21-23-9-5-4-7-17(15)23/h2-9,12-13H,10-11H2,1H3,(H,20,24)
• InChIKey: HSPHDVFOJQZKSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.416667
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.604519
• LogD (pH = 7.4): 2.6045752
• Log P: 2.6045759
• 摩尔折射率: 104.6002 cm^3
• 极化性: 37.274536 Å^3
• 极化表面积: 51.33 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: 2
• 质子供体: 1
• Log P: 2.14
• LOG S: -4.46
• 极化表面积: 51.33 Å^2
• 可自由旋转的化学键: 4