{4-[1-ethyl-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]phenyl}methanol

• ChemBase ID: 779234
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: n1c(n(nc1C1CCOCC1)CC)c1ccc(cc1)CO
• Canonical SMILES: CCn1nc(nc1c1ccc(cc1)CO)C1CCOCC1
• InChI: InChI=1S/C16H21N3O2/c1-2-19-16(14-5-3-12(11-20)4-6-14)17-15(18-19)13-7-9-21-10-8-13/h3-6,13,20H,2,7-11H2,1H3
• InChIKey: SXFHMKPGCYAWFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[1-ethyl-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]phenyl}methanol
• IUPAC Traditional name: {4-[2-ethyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]phenyl}methanol
• Synonyms: {4-[1-ethyl-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]phenyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.924084
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.129651
• LogD (pH = 7.4): 2.1297028
• Log P: 2.1297035
• Molar Refractivity: 104.1767 cm^3
• Polarizability: 31.66715 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.34
• LOG S: -2.44
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 4