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

• ChemBase编号: 630117
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c12c(n(nc1C(C)C)C)NC(=O)CC2c1cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1C1CC(=O)Nc2c1c(nn2C)C(C)C
• InChI: InChI=1S/C20H25N3O2/c1-11(2)19-18-15(10-17(24)21-20(18)23(3)22-19)14-8-12-6-5-7-13(12)9-16(14)25-4/h8-9,11,15H,5-7,10H2,1-4H3,(H,21,24)
• InChIKey: LQDUNWSXNZJDGG-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-methyl-3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-isopropyl-4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1-methyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-isopropyl-4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.2658415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6792028
• LogD (pH = 7.4): 3.6794953
• Log P: 3.6794996
• 摩尔折射率: 110.1235 cm^3
• 极化性: 37.081963 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.33
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3