{4-[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]phenyl}methanol

• ChemBase ID: 583938
• Molecular Formular: C14H12N4O
• Molecular Mass: 252.27128
• Monoisotopic Mass: 252.10111102
• SMILES: n1(c2ncc(c3ccc(cc3)CO)cc2)cnnc1
• Canonical SMILES: OCc1ccc(cc1)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C14H12N4O/c19-8-11-1-3-12(4-2-11)13-5-6-14(15-7-13)18-9-16-17-10-18/h1-7,9-10,19H,8H2
• InChIKey: NLSUCLORSASNIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]phenyl}methanol
• IUPAC Traditional name: {4-[6-(1,2,4-triazol-4-yl)pyridin-3-yl]phenyl}methanol
• Synonyms: {4-[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]phenyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.988821
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0289311
• LogD (pH = 7.4): 1.0325727
• Log P: 1.0326194
• Molar Refractivity: 84.3313 cm^3
• Polarizability: 28.37034 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.61
• LOG S: -1.56
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 3