4-{3-methylimidazo[1,5-a]pyridin-1-yl}-3-(thiophen-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 696474
• 分子式: C18H15N5OS
• 平均质量: 349.4096
• 单一同位素质量: 349.09973113
• SMILES: c12c(NC(=O)CC2c2nc(n3c2cccc3)C)[nH]nc1c1sccc1
• Canonical SMILES: O=C1CC(c2c(N1)[nH]nc2c1cccs1)c1nc(n2c1cccc2)C
• InChI: InChI=1S/C18H15N5OS/c1-10-19-16(12-5-2-3-7-23(10)12)11-9-14(24)20-18-15(11)17(21-22-18)13-6-4-8-25-13/h2-8,11H,9H2,1H3,(H2,20,21,22,24)
• InChIKey: APBLSPZYYBHYFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-methylimidazo[1,5-a]pyridin-1-yl}-3-(thiophen-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-{3-methylimidazo[1,5-a]pyridin-1-yl}-3-(thiophen-2-yl)-1H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(3-methylimidazo[1,5-a]pyridin-1-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: 8.870313
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.35742593
• LogD (pH = 7.4): 1.2923921
• Log P: 1.5640379
• 摩尔折射率: 97.7458 cm^3
• 极化性: 37.727272 Å^3
• 极化表面积: 75.08 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: 3.31
• LOG S: -4.57
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 2