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

• ChemBase编号: 553863
• 分子式: C12H9N3OS
• 平均质量: 243.28436
• 单一同位素质量: 243.04663292
• SMILES: n1(c2cc(sc2)C(=O)C)ncc2c1nccc2
• Canonical SMILES: CC(=O)c1scc(c1)n1ncc2c1nccc2
• InChI: InChI=1S/C12H9N3OS/c1-8(16)11-5-10(7-17-11)15-12-9(6-14-15)3-2-4-13-12/h2-7H,1H3
• InChIKey: BAQGQDLRBWZUFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.842544
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6982539
• LogD (pH = 7.4): 1.6982607
• Log P: 1.6982607
• 摩尔折射率: 65.8358 cm^3
• 极化性: 25.74411 Å^3
• 极化表面积: 47.78 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: 0
• Log P: 2.04
• LOG S: -2.71
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 2