5-{1H-pyrazolo[3,4-b]pyridin-1-yl}-N-(pyridin-3-yl)furan-2-carboxamide

• ChemBase编号: 670167
• 分子式: C16H11N5O2
• 平均质量: 305.29084
• 单一同位素质量: 305.09127462
• SMILES: n1(c2oc(C(=O)Nc3cnccc3)cc2)ncc2c1nccc2
• Canonical SMILES: O=C(c1ccc(o1)n1ncc2c1nccc2)Nc1cccnc1
• InChI: InChI=1S/C16H11N5O2/c22-16(20-12-4-2-7-17-10-12)13-5-6-14(23-13)21-15-11(9-19-21)3-1-8-18-15/h1-10H,(H,20,22)
• InChIKey: BIYBDNXMOJUOFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1H-pyrazolo[3,4-b]pyridin-1-yl}-N-(pyridin-3-yl)furan-2-carboxamide
• IUPAC传统名: 5-{pyrazolo[3,4-b]pyridin-1-yl}-N-(pyridin-3-yl)furan-2-carboxamide
• 别名: 5-(1H-pyrazolo[3,4-b]pyridin-1-yl)-N-pyridin-3-yl-2-furamide

理论计算性质

JChem

• Acid pKa: 11.380741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2243799
• LogD (pH = 7.4): 1.2510709
• Log P: 1.2514819
• 摩尔折射率: 83.5639 cm^3
• 极化性: 31.286396 Å^3
• 极化表面积: 85.84 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: 1.9
• LOG S: -3.04
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 3