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

• ChemBase编号: 585045
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c12c(c(nn1C1CCCCC1)O)C(c1ncnn1CC)CC(=O)N2
• Canonical SMILES: CCn1ncnc1C1CC(=O)Nc2c1c(O)nn2C1CCCCC1
• InChI: InChI=1S/C16H22N6O2/c1-2-21-14(17-9-18-21)11-8-12(23)19-15-13(11)16(24)20-22(15)10-6-4-3-5-7-10/h9-11H,2-8H2,1H3,(H,19,23)(H,20,24)
• InChIKey: GJDHJRYVONMTRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5949254
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7610097
• LogD (pH = 7.4): 1.5560153
• Log P: 1.7644818
• 摩尔折射率: 112.5722 cm^3
• 极化性: 33.165413 Å^3
• 极化表面积: 97.86 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: 5
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.24
• 极化表面积: 97.86 Å^2
• 可自由旋转的化学键: 3