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

• ChemBase编号: 488946
• 分子式: C15H14N4O2S
• 平均质量: 314.36226
• 单一同位素质量: 314.08374671
• SMILES: c12c(C(c3nc(oc3)C)CC(=O)N2)cnn1Cc1sccc1
• Canonical SMILES: O=C1CC(c2coc(n2)C)c2c(N1)n(nc2)Cc1cccs1
• InChI: InChI=1S/C15H14N4O2S/c1-9-17-13(8-21-9)11-5-14(20)18-15-12(11)6-16-19(15)7-10-3-2-4-22-10/h2-4,6,8,11H,5,7H2,1H3,(H,18,20)
• InChIKey: RIJOBSXUUGXSGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.209994
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2867322
• LogD (pH = 7.4): 1.2867854
• Log P: 1.2867868
• 摩尔折射率: 93.2409 cm^3
• 极化性: 30.551294 Å^3
• 极化表面积: 72.95 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: 0.97
• LOG S: -2.32
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 3