2-methyl-1-(5-{1H-pyrazolo[3,4-b]pyridin-1-yl}thiophen-2-yl)propan-1-one

• ChemBase编号: 362425
• 分子式: C14H13N3OS
• 平均质量: 271.33752
• 单一同位素质量: 271.07793305
• SMILES: n1(c2sc(cc2)C(=O)C(C)C)ncc2c1nccc2
• Canonical SMILES: CC(C(=O)c1ccc(s1)n1ncc2c1nccc2)C
• InChI: InChI=1S/C14H13N3OS/c1-9(2)13(18)11-5-6-12(19-11)17-14-10(8-16-17)4-3-7-15-14/h3-9H,1-2H3
• InChIKey: XEVXFBQSIATDEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-(5-{1H-pyrazolo[3,4-b]pyridin-1-yl}thiophen-2-yl)propan-1-one
• IUPAC传统名: 2-methyl-1-(5-{pyrazolo[3,4-b]pyridin-1-yl}thiophen-2-yl)propan-1-one
• 别名: 2-methyl-1-[5-(1H-pyrazolo[3,4-b]pyridin-1-yl)-2-thienyl]propan-1-one

理论计算性质

JChem

• Acid pKa: 16.332897
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1077733
• LogD (pH = 7.4): 3.1077788
• Log P: 3.1077788
• 摩尔折射率: 74.1971 cm^3
• 极化性: 28.77471 Å^3
• 极化表面积: 47.78 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: 3
• 质子供体: 0
• Log P: 3.09
• LOG S: -3.82
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 3