N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-2-(pyridin-4-yl)ethane-1-sulfonamide

• ChemBase编号: 516818
• 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)CCc1ccncc1
• Canonical SMILES: O=S(=O)(CCc1ccncc1)NCc1cnn2c1cccc2
• InChI: InChI=1S/C15H16N4O2S/c20-22(21,10-6-13-4-7-16-8-5-13)18-12-14-11-17-19-9-2-1-3-15(14)19/h1-5,7-9,11,18H,6,10,12H2
• InChIKey: UYONHFJGCLIXPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-2-(pyridin-4-yl)ethane-1-sulfonamide
• IUPAC传统名: N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-2-(pyridin-4-yl)ethanesulfonamide
• 别名: N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-2-pyridin-4-ylethanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.964827
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77411604
• LogD (pH = 7.4): 0.88770336
• Log P: 0.89048797
• 摩尔折射率: 94.8306 cm^3
• 极化性: 33.47562 Å^3
• 极化表面积: 76.36 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: 1
• Log P: 0.98
• LOG S: -1.04
• 极化表面积: 76.36 Å^2
• 可自由旋转的化学键: 5