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

• ChemBase编号: 746694
• 分子式: C11H14N4O3S
• 平均质量: 282.31886
• 单一同位素质量: 282.07866133
• SMILES: S(=O)(=O)(NCC(=O)NCc1c2n(nc1)cccc2)C
• Canonical SMILES: O=C(CNS(=O)(=O)C)NCc1cnn2c1cccc2
• InChI: InChI=1S/C11H14N4O3S/c1-19(17,18)14-8-11(16)12-6-9-7-13-15-5-3-2-4-10(9)15/h2-5,7,14H,6,8H2,1H3,(H,12,16)
• InChIKey: FGOJHUBIJNNOJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.149654
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1625121
• LogD (pH = 7.4): -1.1631312
• Log P: -1.1624464
• 摩尔折射率: 80.2996 cm^3
• 极化性: 27.888777 Å^3
• 极化表面积: 92.57 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: 4
• 质子供体: 2
• Log P: -0.73
• LOG S: -1.95
• 极化表面积: 92.57 Å^2
• 可自由旋转的化学键: 4