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

• ChemBase ID: 378752
• Molecular Formular: C18H18N6O
• Molecular Mass: 334.37512
• Monoisotopic Mass: 334.15420923
• SMILES: c1(c2nc(n[nH]2)CCc2ccccc2)nn2c(c1)ncc(c2)CCO
• Canonical SMILES: OCCc1cnc2n(c1)nc(c2)c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C18H18N6O/c25-9-8-14-11-19-17-10-15(23-24(17)12-14)18-20-16(21-22-18)7-6-13-4-2-1-3-5-13/h1-5,10-12,25H,6-9H2,(H,20,21,22)
• InChIKey: SABQQOYABYSMCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.198836
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0985348
• LogD (pH = 7.4): 3.0372715
• Log P: 3.0993865
• Molar Refractivity: 116.8829 cm^3
• Polarizability: 35.94028 Å^3
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.14
• LOG S: -2.61
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 6