4-(6-phenoxypyridin-3-yl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 449205
• 分子式: C17H14N4O2
• 平均质量: 306.31866
• 单一同位素质量: 306.11167571
• SMILES: c12c(NC(=O)CC1c1cnc(Oc3ccccc3)cc1)n[nH]c2
• Canonical SMILES: O=C1Nc2n[nH]cc2C(C1)c1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C17H14N4O2/c22-15-8-13(14-10-19-21-17(14)20-15)11-6-7-16(18-9-11)23-12-4-2-1-3-5-12/h1-7,9-10,13H,8H2,(H2,19,20,21,22)
• InChIKey: QJUJBCDJIYSFML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-phenoxypyridin-3-yl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(6-phenoxypyridin-3-yl)-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(6-phenoxypyridin-3-yl)-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 11.509268
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7130778
• LogD (pH = 7.4): 2.7131226
• Log P: 2.7131557
• 摩尔折射率: 87.2278 cm^3
• 极化性: 32.156628 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.43
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 3