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

• ChemBase编号: 589357
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c12c(NC(=O)CC1c1sc(nc1)c1c(OC)cccc1)n(nc2)CC
• Canonical SMILES: COc1ccccc1c1ncc(s1)C1CC(=O)Nc2c1cnn2CC
• InChI: InChI=1S/C18H18N4O2S/c1-3-22-17-13(9-20-22)12(8-16(23)21-17)15-10-19-18(25-15)11-6-4-5-7-14(11)24-2/h4-7,9-10,12H,3,8H2,1-2H3,(H,21,23)
• InChIKey: LLFFHGJIYJRNCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.256989
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4695349
• LogD (pH = 7.4): 2.4697292
• Log P: 2.469732
• 摩尔折射率: 118.3691 cm^3
• 极化性: 36.91131 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.33
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4