4-ethanesulfonamido-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}benzamide

• ChemBase编号: 522803
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)NCc2c3n(nc2)cccc3)cc1)CC
• Canonical SMILES: CCS(=O)(=O)Nc1ccc(cc1)C(=O)NCc1cnn2c1cccc2
• InChI: InChI=1S/C17H18N4O3S/c1-2-25(23,24)20-15-8-6-13(7-9-15)17(22)18-11-14-12-19-21-10-4-3-5-16(14)21/h3-10,12,20H,2,11H2,1H3,(H,18,22)
• InChIKey: FANBVOKLEIVIHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethanesulfonamido-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}benzamide
• IUPAC传统名: 4-ethanesulfonamido-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}benzamide
• 别名: 4-[(ethylsulfonyl)amino]-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.210257
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1839765
• LogD (pH = 7.4): 1.1782031
• Log P: 1.1841089
• 摩尔折射率: 106.1212 cm^3
• 极化性: 37.21309 Å^3
• 极化表面积: 92.57 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: 4
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.61
• 极化表面积: 92.57 Å^2
• 可自由旋转的化学键: 5