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

• ChemBase ID: 682315
• Molecular Formular: C18H19N3O
• Molecular Mass: 293.36296
• Monoisotopic Mass: 293.15281224
• SMILES: n1(c(nc(n1)C)c1ccc(cc1)CO)Cc1c(C)cccc1
• Canonical SMILES: OCc1ccc(cc1)c1nc(nn1Cc1ccccc1C)C
• InChI: InChI=1S/C18H19N3O/c1-13-5-3-4-6-17(13)11-21-18(19-14(2)20-21)16-9-7-15(12-22)8-10-16/h3-10,22H,11-12H2,1-2H3
• InChIKey: STTBGXUMGQBXSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{3-methyl-1-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl}phenyl)methanol
• IUPAC Traditional name: (4-{5-methyl-2-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl}phenyl)methanol
• Synonyms: {4-[3-methyl-1-(2-methylbenzyl)-1H-1,2,4-triazol-5-yl]phenyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.923745
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7012427
• LogD (pH = 7.4): 3.7013142
• Log P: 3.7013152
• Molar Refractivity: 110.3312 cm^3
• Polarizability: 33.87344 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.89
• LOG S: -3.81
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4