4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-3-phenyl-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 546385
• 分子式: C21H19N3O2S
• 平均质量: 377.45946
• 单一同位素质量: 377.11979786
• SMILES: c12c(n[nH]c1c1ccccc1)NC(=O)CC2c1sc(C#CC(O)(C)C)cc1
• Canonical SMILES: O=C1Nc2n[nH]c(c2C(C1)c1ccc(s1)C#CC(O)(C)C)c1ccccc1
• InChI: InChI=1S/C21H19N3O2S/c1-21(2,26)11-10-14-8-9-16(27-14)15-12-17(25)22-20-18(15)19(23-24-20)13-6-4-3-5-7-13/h3-9,15,26H,12H2,1-2H3,(H2,22,23,24,25)
• InChIKey: KITCXBPODHPGAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-3-phenyl-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-3-phenyl-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-thienyl]-3-phenyl-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 11.292721
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.8522637
• LogD (pH = 7.4): 3.8522232
• Log P: 3.8522766
• 摩尔折射率: 106.0999 cm^3
• 极化性: 41.037075 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.0
• LOG S: -4.51
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4