(benzylsulfamoyl)({pyrazolo[1,5-a]pyridin-3-ylmethyl})amine

• ChemBase编号: 789346
• 分子式: C15H16N4O2S
• 平均质量: 316.37814
• 单一同位素质量: 316.09939677
• SMILES: S(=O)(=O)(NCc1c2n(nc1)cccc2)NCc1ccccc1
• Canonical SMILES: O=S(=O)(NCc1cnn2c1cccc2)NCc1ccccc1
• InChI: InChI=1S/C15H16N4O2S/c20-22(21,17-10-13-6-2-1-3-7-13)18-12-14-11-16-19-9-5-4-8-15(14)19/h1-9,11,17-18H,10,12H2
• InChIKey: LIEXTZJPNBRZNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)({pyrazolo[1,5-a]pyridin-3-ylmethyl})amine
• IUPAC传统名: (benzylsulfamoyl)({pyrazolo[1,5-a]pyridin-3-ylmethyl})amine
• 别名: N-benzyl-N'-(pyrazolo[1,5-a]pyridin-3-ylmethyl)sulfamide

理论计算性质

JChem

• Acid pKa: 10.191957
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4348676
• LogD (pH = 7.4): 1.4343102
• Log P: 1.4349316
• 摩尔折射率: 95.7801 cm^3
• 极化性: 34.05401 Å^3
• 极化表面积: 75.5 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: 3
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.11
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 4