N-[(1-methanesulfonylpiperidin-3-yl)methyl]pyrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 520570
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: n12c(C(=O)NCC3CN(S(=O)(=O)C)CCC3)cccc1ccn2
• Canonical SMILES: O=C(c1cccc2n1ncc2)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C15H20N4O3S/c1-23(21,22)18-9-3-4-12(11-18)10-16-15(20)14-6-2-5-13-7-8-17-19(13)14/h2,5-8,12H,3-4,9-11H2,1H3,(H,16,20)
• InChIKey: VPYHRGDFTBCTAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]pyrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]pyrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-{[1-(methylsulfonyl)piperidin-3-yl]methyl}pyrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.686289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2516578
• LogD (pH = 7.4): -0.25160348
• Log P: -0.25160277
• 摩尔折射率: 97.873 cm^3
• 极化性: 34.30121 Å^3
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.21
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 3