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

• ChemBase编号: 594750
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c12c(c(nn1CCC(C)C)C)C(c1c(cc3c(c1)OCO3)OC)CC(=O)N2
• Canonical SMILES: COc1cc2OCOc2cc1C1CC(=O)Nc2c1c(C)nn2CCC(C)C
• InChI: InChI=1S/C20H25N3O4/c1-11(2)5-6-23-20-19(12(3)22-23)14(8-18(24)21-20)13-7-16-17(27-10-26-16)9-15(13)25-4/h7,9,11,14H,5-6,8,10H2,1-4H3,(H,21,24)
• InChIKey: DFRXWUWZVQZOHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.25168
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6619935
• LogD (pH = 7.4): 2.6624372
• Log P: 2.6624434
• 摩尔折射率: 112.23 cm^3
• 极化性: 38.620453 Å^3
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.29
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 5