3-(oxolan-3-yl)-5-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-4-yl}-1,2,4-oxadiazole

• ChemBase编号: 457625
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: c12c(c(c3nc(no3)C3COCC3)cc(n2)C)c(nn1C)C
• Canonical SMILES: Cc1cc(c2onc(n2)C2CCOC2)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C15H17N5O2/c1-8-6-11(12-9(2)18-20(3)14(12)16-8)15-17-13(19-22-15)10-4-5-21-7-10/h6,10H,4-5,7H2,1-3H3
• InChIKey: DDHWXPUSZTVLQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-5-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-4-yl}-1,2,4-oxadiazole
• IUPAC传统名: 3-(oxolan-3-yl)-5-{1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl}-1,2,4-oxadiazole
• 别名: 1,3,6-trimethyl-4-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrazolo[3,4-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3464199
• LogD (pH = 7.4): 1.3465433
• Log P: 1.3465449
• 摩尔折射率: 102.6056 cm^3
• 极化性: 31.039465 Å^3
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.43
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 2