4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 572025
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c12c(C(c3cc4c(cc3OC)CCC4)CC(=O)N2)cnn1Cc1cnccc1
• Canonical SMILES: COc1cc2CCCc2cc1C1CC(=O)Nc2c1cnn2Cc1cccnc1
• InChI: InChI=1S/C22H22N4O2/c1-28-20-9-16-6-2-5-15(16)8-18(20)17-10-21(27)25-22-19(17)12-24-26(22)13-14-4-3-7-23-11-14/h3-4,7-9,11-12,17H,2,5-6,10,13H2,1H3,(H,25,27)
• InChIKey: KGBUBTRZVDMWJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1-(pyridin-3-ylmethyl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(6-methoxy-2,3-dihydro-1H-inden-5-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: 13.227903
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6720111
• LogD (pH = 7.4): 2.8092504
• Log P: 2.811408
• 摩尔折射率: 118.7863 cm^3
• 极化性: 40.332867 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: 2.18
• LOG S: -2.49
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4