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

• ChemBase编号: 409311
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: c12c(C(c3nc(n4c3cccc4)C)CC(=O)N2)cnn1Cc1cnccc1
• Canonical SMILES: O=C1Nc2n(ncc2C(C1)c1nc(n2c1cccc2)C)Cc1cccnc1
• InChI: InChI=1S/C20H18N6O/c1-13-23-19(17-6-2-3-8-25(13)17)15-9-18(27)24-20-16(15)11-22-26(20)12-14-5-4-7-21-10-14/h2-8,10-11,15H,9,12H2,1H3,(H,24,27)
• InChIKey: HHKMDNOAZKDHLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-methylimidazo[1,5-a]pyridin-1-yl}-1-(pyridin-3-ylmethyl)-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}-1-(pyridin-3-ylmethyl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(3-methylimidazo[1,5-a]pyridin-1-yl)-1-(pyridin-3-ylmethyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.214864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.96156365
• LogD (pH = 7.4): 0.12563193
• Log P: 0.6525014
• 摩尔折射率: 113.7634 cm^3
• 极化性: 38.566326 Å^3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.15
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 3