6-{3-methylimidazo[1,5-a]pyridin-1-yl}-5-phenyl-1H-pyrazolo[3,4-b]pyridine

• ChemBase编号: 437073
• 分子式: C20H15N5
• 平均质量: 325.3666
• 单一同位素质量: 325.13274551
• SMILES: c1(nc(n2c1cccc2)C)c1nc2c(cc1c1ccccc1)cn[nH]2
• Canonical SMILES: Cc1nc(c2n1cccc2)c1nc2[nH]ncc2cc1c1ccccc1
• InChI: InChI=1S/C20H15N5/c1-13-22-19(17-9-5-6-10-25(13)17)18-16(14-7-3-2-4-8-14)11-15-12-21-24-20(15)23-18/h2-12H,1H3,(H,21,23,24)
• InChIKey: KJCWDBZGIQQNJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-methylimidazo[1,5-a]pyridin-1-yl}-5-phenyl-1H-pyrazolo[3,4-b]pyridine
• IUPAC传统名: 6-{3-methylimidazo[1,5-a]pyridin-1-yl}-5-phenyl-1H-pyrazolo[3,4-b]pyridine
• 别名: 6-(3-methylimidazo[1,5-a]pyridin-1-yl)-5-phenyl-1H-pyrazolo[3,4-b]pyridine

理论计算性质

JChem

• Acid pKa: 10.8651905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9822748
• LogD (pH = 7.4): 3.0719032
• Log P: 3.0734732
• 摩尔折射率: 98.1166 cm^3
• 极化性: 40.573647 Å^3
• 极化表面积: 58.87 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: 4
• 质子供体: 1
• Log P: 3.82
• LOG S: -5.08
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 2