3-tert-butyl-4-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 737114
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c12c(n(nc1C(C)(C)C)C)NC(=O)CC2c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)C1CC(=O)Nc2c1c(nn2C)C(C)(C)C
• InChI: InChI=1S/C19H23N3O4/c1-19(2,3)17-15-11(8-14(23)20-18(15)22(4)21-17)10-6-12(24-5)16-13(7-10)25-9-26-16/h6-7,11H,8-9H2,1-5H3,(H,20,23)
• InChIKey: UXPORSPPSUUNAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-tert-butyl-4-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-tert-butyl-4-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1-methyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-tert-butyl-4-(7-methoxy-1,3-benzodioxol-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: 13.261323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8508284
• LogD (pH = 7.4): 2.8510582
• Log P: 2.8510618
• 摩尔折射率: 107.5102 cm^3
• 极化性: 36.78737 Å^3
• 极化表面积: 74.61 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: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.97
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 3