2-{3-[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]pyrazolo[1,5-a]pyrimidin-6-yl}ethan-1-ol

• ChemBase编号: 413455
• 分子式: C14H16N6O2
• 平均质量: 300.31584
• 单一同位素质量: 300.13347378
• SMILES: c12c(c3nc(n[nH]3)C3COCC3)cnn1cc(cn2)CCO
• Canonical SMILES: OCCc1cnc2n(c1)ncc2c1[nH]nc(n1)C1COCC1
• InChI: InChI=1S/C14H16N6O2/c21-3-1-9-5-15-14-11(6-16-20(14)7-9)13-17-12(18-19-13)10-2-4-22-8-10/h5-7,10,21H,1-4,8H2,(H,17,18,19)
• InChIKey: HMXVVJQXDBOZKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]pyrazolo[1,5-a]pyrimidin-6-yl}ethan-1-ol
• IUPAC传统名: 2-{3-[5-(oxolan-3-yl)-2H-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl}ethanol
• 别名: 2-{3-[3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]pyrazolo[1,5-a]pyrimidin-6-yl}ethanol

理论计算性质

JChem

• Acid pKa: 8.33261
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5152315
• LogD (pH = 7.4): 0.46932316
• Log P: 0.5158693
• 摩尔折射率: 101.9277 cm^3
• 极化性: 30.119705 Å^3
• 极化表面积: 101.22 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: 2
• Log P: -2.04
• LOG S: -0.96
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 4