1,3,6-trimethyl-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

• ChemBase编号: 698876
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c12c(c(C(=O)NC(c3nc(no3)CC(C)C)C)cc(n2)C)c(nn1C)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)c1cc(C)nc2c1c(C)nn2C)C)C
• InChI: InChI=1S/C18H24N6O2/c1-9(2)7-14-21-18(26-23-14)12(5)20-17(25)13-8-10(3)19-16-15(13)11(4)22-24(16)6/h8-9,12H,7H2,1-6H3,(H,20,25)
• InChIKey: CORGLHWSPXDLOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,6-trimethyl-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
• IUPAC传统名: 1,3,6-trimethyl-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}pyrazolo[3,4-b]pyridine-4-carboxamide
• 别名: N-[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]-1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.260785
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0722437
• LogD (pH = 7.4): 2.07237
• Log P: 2.0723717
• 摩尔折射率: 109.6934 cm^3
• 极化性: 36.91401 Å^3
• 极化表面积: 98.73 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: 6
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.35
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 5