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

• ChemBase编号: 559592
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c12c(NC(=O)CC1c1nc(n3c1cccc3)C)[nH]nc2c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c2c1C(CC(=O)N2)c1nc(n2c1cccc2)C
• InChI: InChI=1S/C21H19N5O2/c1-12-22-20(16-8-3-4-9-26(12)16)15-11-17(27)23-21-18(15)19(24-25-21)13-6-5-7-14(10-13)28-2/h3-10,15H,11H2,1-2H3,(H2,23,24,25,27)
• InChIKey: XRTJYNCUCGAZBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.424519
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.42274612
• LogD (pH = 7.4): 1.3726009
• Log P: 1.8974291
• 摩尔折射率: 107.3191 cm^3
• 极化性: 41.58325 Å^3
• 极化表面积: 84.31 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: 2
• Log P: 2.9
• LOG S: -4.4
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 3