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

• ChemBase编号: 646193
• 分子式: C21H18N6O
• 平均质量: 370.40722
• 单一同位素质量: 370.15420923
• SMILES: c12c(C(c3cc(n4nccc4)ccc3)CC(=O)N2)cnn1Cc1cnccc1
• Canonical SMILES: O=C1CC(c2cccc(c2)n2cccn2)c2c(N1)n(nc2)Cc1cccnc1
• InChI: InChI=1S/C21H18N6O/c28-20-11-18(16-5-1-6-17(10-16)26-9-3-8-23-26)19-13-24-27(21(19)25-20)14-15-4-2-7-22-12-15/h1-10,12-13,18H,11,14H2,(H,25,28)
• InChIKey: HIOAOHYVAPXMNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.22863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9077582
• LogD (pH = 7.4): 2.045054
• Log P: 2.0472121
• 摩尔折射率: 117.8036 cm^3
• 极化性: 40.250233 Å^3
• 极化表面积: 77.63 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: 1
• Log P: 1.7
• LOG S: -2.05
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4