2-methoxy-5-(1-{2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-imidazol-2-yl)phenol

• ChemBase ID: 489164
• Molecular Formular: C19H18N6O2
• Molecular Mass: 362.38522
• Monoisotopic Mass: 362.14912385
• SMILES: n1c(n[nH]c1CCn1c(ncc1)c1cc(c(cc1)OC)O)c1ccncc1
• Canonical SMILES: COc1ccc(cc1O)c1nccn1CCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C19H18N6O2/c1-27-16-3-2-14(12-15(16)26)19-21-9-11-25(19)10-6-17-22-18(24-23-17)13-4-7-20-8-5-13/h2-5,7-9,11-12,26H,6,10H2,1H3,(H,22,23,24)
• InChIKey: RYWVTBWLEGJPMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.372682
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8681853
• LogD (pH = 7.4): 2.4705477
• Log P: 2.4976175
• Molar Refractivity: 122.2099 cm^3
• Polarizability: 38.949112 Å^3
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.65
• LOG S: -3.25
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 6