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

• ChemBase编号: 343317
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c12c(c(nn1C)C)C(c1c(cc3c(c1)OCCO3)OC)CC(=O)N2
• Canonical SMILES: COc1cc2OCCOc2cc1C1CC(=O)Nc2c1c(C)nn2C
• InChI: InChI=1S/C17H19N3O4/c1-9-16-11(7-15(21)18-17(16)20(2)19-9)10-6-13-14(8-12(10)22-3)24-5-4-23-13/h6,8,11H,4-5,7H2,1-3H3,(H,18,21)
• InChIKey: VAUOWZOHNCJBBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dimethyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dimethyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dimethyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.276338
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.94094044
• LogD (pH = 7.4): 0.94141775
• Log P: 0.9414244
• 摩尔折射率: 98.9983 cm^3
• 极化性: 33.12321 Å^3
• 极化表面积: 74.61 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: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.59
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 2