4-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-3-(pyridin-3-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 405526
• 分子式: C17H16N6O
• 平均质量: 320.34854
• 单一同位素质量: 320.13855916
• SMILES: c12c(NC(=O)CC1c1cn(nc1)CC=C)[nH]nc2c1cnccc1
• Canonical SMILES: C=CCn1ncc(c1)C1CC(=O)Nc2c1c(n[nH]2)c1cccnc1
• InChI: InChI=1S/C17H16N6O/c1-2-6-23-10-12(9-19-23)13-7-14(24)20-17-15(13)16(21-22-17)11-4-3-5-18-8-11/h2-5,8-10,13H,1,6-7H2,(H2,20,21,22,24)
• InChIKey: WZRFPWAIVFXWFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-3-(pyridin-3-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-[1-(prop-2-en-1-yl)pyrazol-4-yl]-3-(pyridin-3-yl)-1H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(1-allyl-1H-pyrazol-4-yl)-3-pyridin-3-yl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 9.843852
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2879142
• LogD (pH = 7.4): 1.3036824
• Log P: 1.30543
• 摩尔折射率: 102.4436 cm^3
• 极化性: 34.862965 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.57
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4