N,1,3,6-tetramethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

• ChemBase编号: 676793
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c12c(c(C(=O)N(Cc3nc(no3)c3ccccc3)C)cc(n2)C)c(nn1C)C
• Canonical SMILES: Cc1cc(C(=O)N(Cc2onc(n2)c2ccccc2)C)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C20H20N6O2/c1-12-10-15(17-13(2)23-26(4)19(17)21-12)20(27)25(3)11-16-22-18(24-28-16)14-8-6-5-7-9-14/h5-10H,11H2,1-4H3
• InChIKey: XSQXRLRXTHZHMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,3,6-tetramethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
• IUPAC传统名: N,1,3,6-tetramethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrazolo[3,4-b]pyridine-4-carboxamide
• 别名: N,1,3,6-tetramethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2495348
• LogD (pH = 7.4): 2.2496607
• Log P: 2.2496624
• 摩尔折射率: 127.1064 cm^3
• 极化性: 39.87655 Å^3
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.77
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 4