2-[3-(1-phenylcyclopropyl)-5-[3-(pyridin-2-yl)-1H-pyrazol-5-yl]-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase ID: 333725
• Molecular Formular: C21H20N6O
• Molecular Mass: 372.4231
• Monoisotopic Mass: 372.16985929
• SMILES: c1(nc(C2(CC2)c2ccccc2)nn1CCO)c1cc(n[nH]1)c1ncccc1
• Canonical SMILES: OCCn1nc(nc1c1[nH]nc(c1)c1ccccn1)C1(CC1)c1ccccc1
• InChI: InChI=1S/C21H20N6O/c28-13-12-27-19(18-14-17(24-25-18)16-8-4-5-11-22-16)23-20(26-27)21(9-10-21)15-6-2-1-3-7-15/h1-8,11,14,28H,9-10,12-13H2,(H,24,25)
• InChIKey: GUKPZFLOASKFFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1-phenylcyclopropyl)-5-[3-(pyridin-2-yl)-1H-pyrazol-5-yl]-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[3-(1-phenylcyclopropyl)-5-[5-(pyridin-2-yl)-2H-pyrazol-3-yl]-1,2,4-triazol-1-yl]ethanol
• Synonyms: 2-[3-(1-phenylcyclopropyl)-5-(3-pyridin-2-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazol-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.598587
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3869293
• LogD (pH = 7.4): 3.38433
• Log P: 3.3869936
• Molar Refractivity: 138.4436 cm^3
• Polarizability: 41.932125 Å^3
• Polar Surface Area: 92.51 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: 1.65
• LOG S: -3.32
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 6