3-tert-butyl-4-(1-ethyl-1H-1,2,4-triazol-5-yl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 731844
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c12c(n(nc1C(C)(C)C)C)NC(=O)CC2c1ncnn1CC
• Canonical SMILES: CCn1ncnc1C1CC(=O)Nc2c1c(nn2C)C(C)(C)C
• InChI: InChI=1S/C15H22N6O/c1-6-21-13(16-8-17-21)9-7-10(22)18-14-11(9)12(15(2,3)4)19-20(14)5/h8-9H,6-7H2,1-5H3,(H,18,22)
• InChIKey: ALBMNMQLLXETAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-tert-butyl-4-(1-ethyl-1H-1,2,4-triazol-5-yl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-tert-butyl-4-(2-ethyl-1,2,4-triazol-3-yl)-1-methyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-tert-butyl-4-(1-ethyl-1H-1,2,4-triazol-5-yl)-1-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.23611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6049349
• LogD (pH = 7.4): 1.6052214
• Log P: 1.6052257
• 摩尔折射率: 107.5575 cm^3
• 极化性: 31.329214 Å^3
• 极化表面积: 77.63 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: 1
• Log P: 0.87
• LOG S: -2.15
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 3