3-methyl-6-(oxolan-3-yl)-5-phenyl-1H-pyrazolo[3,4-b]pyridine

• ChemBase编号: 706786
• 分子式: C17H17N3O
• 平均质量: 279.33638
• 单一同位素质量: 279.13716218
• SMILES: c12nc(c(cc1c(n[nH]2)C)c1ccccc1)C1COCC1
• Canonical SMILES: Cc1n[nH]c2c1cc(c1ccccc1)c(n2)C1COCC1
• InChI: InChI=1S/C17H17N3O/c1-11-14-9-15(12-5-3-2-4-6-12)16(13-7-8-21-10-13)18-17(14)20-19-11/h2-6,9,13H,7-8,10H2,1H3,(H,18,19,20)
• InChIKey: YQYRUTOHDLRBPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-(oxolan-3-yl)-5-phenyl-1H-pyrazolo[3,4-b]pyridine
• IUPAC传统名: 3-methyl-6-(oxolan-3-yl)-5-phenyl-1H-pyrazolo[3,4-b]pyridine
• 别名: 3-methyl-5-phenyl-6-(tetrahydro-3-furanyl)-1H-pyrazolo[3,4-b]pyridine

理论计算性质

JChem

• Acid pKa: 10.774919
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4881608
• LogD (pH = 7.4): 2.4882255
• Log P: 2.4884076
• 摩尔折射率: 82.1837 cm^3
• 极化性: 33.082397 Å^3
• 极化表面积: 50.8 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: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.22
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 2