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

• ChemBase ID: 557118
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: n1(c(nc(n1)CC(C)C)c1cc(c(cc1)OC)O)c1ncccc1
• Canonical SMILES: COc1ccc(cc1O)c1nc(nn1c1ccccn1)CC(C)C
• InChI: InChI=1S/C18H20N4O2/c1-12(2)10-16-20-18(13-7-8-15(24-3)14(23)11-13)22(21-16)17-6-4-5-9-19-17/h4-9,11-12,23H,10H2,1-3H3
• InChIKey: PFSRLADDTBTCQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.417981
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.1821647
• LogD (pH = 7.4): 4.1781588
• Log P: 4.182288
• Molar Refractivity: 103.697 cm^3
• Polarizability: 35.630524 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.48
• LOG S: -4.54
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 5