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

• ChemBase编号: 552211
• 分子式: C21H18N6O
• 平均质量: 370.40722
• 单一同位素质量: 370.15420923
• SMILES: c12c(NC(=O)CC2c2c(Cn3nccc3)cccc2)[nH]nc1c1cnccc1
• Canonical SMILES: O=C1CC(c2ccccc2Cn2cccn2)c2c(N1)[nH]nc2c1cccnc1
• InChI: InChI=1S/C21H18N6O/c28-18-11-17(16-7-2-1-5-15(16)13-27-10-4-9-23-27)19-20(25-26-21(19)24-18)14-6-3-8-22-12-14/h1-10,12,17H,11,13H2,(H2,24,25,26,28)
• InChIKey: ULLNQEMDXZOEIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1H-pyrazol-1-ylmethyl)phenyl]-3-(pyridin-3-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-[2-(pyrazol-1-ylmethyl)phenyl]-3-(pyridin-3-yl)-1H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-[2-(1H-pyrazol-1-ylmethyl)phenyl]-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: 9.844665
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2810898
• LogD (pH = 7.4): 2.296908
• Log P: 2.2986534
• 摩尔折射率: 117.8935 cm^3
• 极化性: 40.938717 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: 2.39
• LOG S: -3.94
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4