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

• ChemBase编号: 831558
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c1(nc2c(n1CC)cccc2)C1c2c(n(nc2)Cc2cnccc2)NC(=O)C1
• Canonical SMILES: CCn1c2ccccc2nc1C1CC(=O)Nc2c1cnn2Cc1cccnc1
• InChI: InChI=1S/C21H20N6O/c1-2-26-18-8-4-3-7-17(18)24-20(26)15-10-19(28)25-21-16(15)12-23-27(21)13-14-6-5-9-22-11-14/h3-9,11-12,15H,2,10,13H2,1H3,(H,25,28)
• InChIKey: XBRQJPJWQTYXRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-1H-1,3-benzodiazol-2-yl)-1-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(1-ethyl-1,3-benzodiazol-2-yl)-1-(pyridin-3-ylmethyl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(1-ethyl-1H-benzimidazol-2-yl)-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: 13.204044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6885021
• LogD (pH = 7.4): 1.9457674
• Log P: 1.9497136
• 摩尔折射率: 117.449 cm^3
• 极化性: 41.093838 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: 1.39
• LOG S: -1.8
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4