N-(5-{1H-pyrazolo[3,4-b]pyridin-1-yl}pyridin-2-yl)methanesulfonamide

• ChemBase编号: 522700
• 分子式: C12H11N5O2S
• 平均质量: 289.31304
• 单一同位素质量: 289.06334562
• SMILES: n1(ncc2c1nccc2)c1cnc(NS(=O)(=O)C)cc1
• Canonical SMILES: CS(=O)(=O)Nc1ccc(cn1)n1ncc2c1nccc2
• InChI: InChI=1S/C12H11N5O2S/c1-20(18,19)16-11-5-4-10(8-14-11)17-12-9(7-15-17)3-2-6-13-12/h2-8H,1H3,(H,14,16)
• InChIKey: VFQSSVJNLPCZQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-{1H-pyrazolo[3,4-b]pyridin-1-yl}pyridin-2-yl)methanesulfonamide
• IUPAC传统名: N-(5-{pyrazolo[3,4-b]pyridin-1-yl}pyridin-2-yl)methanesulfonamide
• 别名: N-[5-(1H-pyrazolo[3,4-b]pyridin-1-yl)pyridin-2-yl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 8.304042
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.02295447
• LogD (pH = 7.4): -0.06725712
• Log P: -0.022343883
• 摩尔折射率: 73.3829 cm^3
• 极化性: 29.613775 Å^3
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.19
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 2