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

• ChemBase编号: 415387
• 分子式: C16H14N4OS
• 平均质量: 310.37356
• 单一同位素质量: 310.08883209
• SMILES: c12c(C(c3nc(sc3)c3ccccc3)CC(=O)N1)c(n[nH]2)C
• Canonical SMILES: O=C1CC(c2csc(n2)c2ccccc2)c2c(N1)[nH]nc2C
• InChI: InChI=1S/C16H14N4OS/c1-9-14-11(7-13(21)18-15(14)20-19-9)12-8-22-16(17-12)10-5-3-2-4-6-10/h2-6,8,11H,7H2,1H3,(H2,18,19,20,21)
• InChIKey: LOSUDCFOGYOFIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.959867
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2749305
• LogD (pH = 7.4): 2.2757115
• Log P: 2.2757332
• 摩尔折射率: 96.2738 cm^3
• 极化性: 32.536087 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.68
• LOG S: -3.75
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2