2-(2-methoxy-4-{3-methyl-6-oxo-1-propyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}phenoxy)acetamide

• ChemBase编号: 711810
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c12c(c(nn1CCC)C)C(c1cc(c(OCC(=O)N)cc1)OC)CC(=O)N2
• Canonical SMILES: CCCn1nc(c2c1NC(=O)CC2c1ccc(c(c1)OC)OCC(=O)N)C
• InChI: InChI=1S/C19H24N4O4/c1-4-7-23-19-18(11(2)22-23)13(9-17(25)21-19)12-5-6-14(15(8-12)26-3)27-10-16(20)24/h5-6,8,13H,4,7,9-10H2,1-3H3,(H2,20,24)(H,21,25)
• InChIKey: DUEDIPUKUMUULE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxy-4-{3-methyl-6-oxo-1-propyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}phenoxy)acetamide
• IUPAC传统名: 2-(2-methoxy-4-{3-methyl-6-oxo-1-propyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl}phenoxy)acetamide
• 别名: 2-[2-methoxy-4-(3-methyl-6-oxo-1-propyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-4-yl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 13.2456045
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.820541
• LogD (pH = 7.4): 0.82098544
• Log P: 0.8209917
• 摩尔折射率: 111.6835 cm^3
• 极化性: 38.061966 Å^3
• 极化表面积: 108.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.63
• LOG S: -2.45
• 极化表面积: 108.47 Å^2
• 可自由旋转的化学键: 7