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

• ChemBase编号: 635976
• 分子式: C16H14N4OS
• 平均质量: 310.37356
• 单一同位素质量: 310.08883209
• SMILES: c12c(NC(=O)CC1c1sc(nc1)c1c(C)cccc1)n[nH]c2
• Canonical SMILES: O=C1Nc2n[nH]cc2C(C1)c1cnc(s1)c1ccccc1C
• InChI: InChI=1S/C16H14N4OS/c1-9-4-2-3-5-10(9)16-17-8-13(22-16)11-6-14(21)19-15-12(11)7-18-20-15/h2-5,7-8,11H,6H2,1H3,(H2,18,19,20,21)
• InChIKey: SBFMEVSBOJHGSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.506526
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.165222
• LogD (pH = 7.4): 3.1654713
• Log P: 3.1655073
• 摩尔折射率: 98.0427 cm^3
• 极化性: 32.53995 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: 2.38
• LOG S: -3.48
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2