1-(2-methylpropyl)-5-oxo-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}pyrrolidine-3-carboxamide

• ChemBase编号: 356792
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: N1(C(=O)CC(C(=O)NCc2c3n(nc2)cccc3)C1)CC(C)C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)NCc1cnn2c1cccc2)C
• InChI: InChI=1S/C17H22N4O2/c1-12(2)10-20-11-13(7-16(20)22)17(23)18-8-14-9-19-21-6-4-3-5-15(14)21/h3-6,9,12-13H,7-8,10-11H2,1-2H3,(H,18,23)
• InChIKey: DFKNJAQCVIWTQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-5-oxo-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(2-methylpropyl)-5-oxo-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}pyrrolidine-3-carboxamide
• 别名: 1-isobutyl-5-oxo-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.281145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9381085
• LogD (pH = 7.4): 0.93816495
• Log P: 0.93816566
• 摩尔折射率: 98.2361 cm^3
• 极化性: 34.05054 Å^3
• 极化表面积: 66.71 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: 0.83
• LOG S: -2.2
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 5