2-{5-[3-(2-methylpropyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}phenol

• ChemBase ID: 587867
• Molecular Formular: C20H20N6O
• Molecular Mass: 360.4124
• Monoisotopic Mass: 360.16985929
• SMILES: c1(n(nc(n1)CC(C)C)c1ncccc1)c1cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: CC(Cc1nn(c(n1)c1[nH]nc(c1)c1ccccc1O)c1ccccn1)C
• InChI: InChI=1S/C20H20N6O/c1-13(2)11-18-22-20(26(25-18)19-9-5-6-10-21-19)16-12-15(23-24-16)14-7-3-4-8-17(14)27/h3-10,12-13,27H,11H2,1-2H3,(H,23,24)
• InChIKey: VSNZQQZVRSZFPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[3-(2-methylpropyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}phenol
• IUPAC Traditional name: 2-{5-[5-(2-methylpropyl)-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]-1H-pyrazol-3-yl}phenol
• Synonyms: 2-[5-(3-isobutyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)-1H-pyrazol-3-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.993458
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.605003
• LogD (pH = 7.4): 4.5942073
• Log P: 4.605207
• Molar Refractivity: 115.5629 cm^3
• Polarizability: 40.89422 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.7
• LOG S: -4.4
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 5