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

• ChemBase编号: 526578
• 分子式: C14H14N6OS
• 平均质量: 314.36556
• 单一同位素质量: 314.0949801
• SMILES: c12c(NC(=O)CC2c2ncnn2CC)[nH]nc1c1sccc1
• Canonical SMILES: CCn1ncnc1C1CC(=O)Nc2c1c(n[nH]2)c1cccs1
• InChI: InChI=1S/C14H14N6OS/c1-2-20-14(15-7-16-20)8-6-10(21)17-13-11(8)12(18-19-13)9-4-3-5-22-9/h3-5,7-8H,2,6H2,1H3,(H2,17,18,19,21)
• InChIKey: OHVUZZAHJHCWER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.818206
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3605808
• LogD (pH = 7.4): 1.3449998
• Log P: 1.3608667
• 摩尔折射率: 95.7017 cm^3
• 极化性: 31.89466 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 1.87
• LOG S: -3.09
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 3