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

• ChemBase ID: 413455
• Molecular Formular: C14H16N6O2
• Molecular Mass: 300.31584
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]pyrazolo[1,5-a]pyrimidin-6-yl}ethan-1-ol
• IUPAC Traditional name: 2-{3-[5-(oxolan-3-yl)-2H-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl}ethanol
• Synonyms: 2-{3-[3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]pyrazolo[1,5-a]pyrimidin-6-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.33261
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5152315
• LogD (pH = 7.4): 0.46932316
• Log P: 0.5158693
• Molar Refractivity: 101.9277 cm^3
• Polarizability: 30.119705 Å^3
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -2.04
• LOG S: -0.96
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 4