2-(1H-1,2,3-triazol-1-yl)-N-{1,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-3-yl}acetamide

• ChemBase编号: 542217
• 分子式: C13H15N7O
• 平均质量: 285.3045
• 单一同位素质量: 285.13380814
• SMILES: c12c(c(nn1C)NC(=O)Cn1nncc1)c(cc(n2)C)C
• Canonical SMILES: O=C(Nc1nn(c2c1c(C)cc(n2)C)C)Cn1nncc1
• InChI: InChI=1S/C13H15N7O/c1-8-6-9(2)15-13-11(8)12(17-19(13)3)16-10(21)7-20-5-4-14-18-20/h4-6H,7H2,1-3H3,(H,16,17,21)
• InChIKey: BVMFLCHNYSAFKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,2,3-triazol-1-yl)-N-{1,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-3-yl}acetamide
• IUPAC传统名: 2-(1,2,3-triazol-1-yl)-N-{1,4,6-trimethylpyrazolo[3,4-b]pyridin-3-yl}acetamide
• 别名: 2-(1H-1,2,3-triazol-1-yl)-N-(1,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.09313
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7682805
• LogD (pH = 7.4): 0.76820815
• Log P: 0.7682919
• 摩尔折射率: 100.6533 cm^3
• 极化性: 28.816517 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.12
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 3