2-(4-methanesulfonylphenyl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}acetamide

• ChemBase编号: 709842
• 分子式: C17H17N3O3S
• 平均质量: 343.40018
• 单一同位素质量: 343.09906242
• SMILES: S(=O)(=O)(c1ccc(CC(=O)NCc2c3n(nc2)cccc3)cc1)C
• Canonical SMILES: O=C(Cc1ccc(cc1)S(=O)(=O)C)NCc1cnn2c1cccc2
• InChI: InChI=1S/C17H17N3O3S/c1-24(22,23)15-7-5-13(6-8-15)10-17(21)18-11-14-12-19-20-9-3-2-4-16(14)20/h2-9,12H,10-11H2,1H3,(H,18,21)
• InChIKey: FPNMSKXXPMRRRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methanesulfonylphenyl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}acetamide
• IUPAC传统名: 2-(4-methanesulfonylphenyl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}acetamide
• 别名: 2-[4-(methylsulfonyl)phenyl]-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)acetamide

理论计算性质

JChem

• 摩尔折射率: 102.6206 cm^3
• 极化性: 36.25038 Å^3
• 极化表面积: 80.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.590798
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1223893
• LogD (pH = 7.4): 1.1224457
• Log P: 1.1224464

Provided by Chembridge

• 极化表面积: 80.54 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.1