2-[5-(2,6-dimethylquinolin-3-yl)-3-methyl-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase ID: 362007
• Molecular Formular: C16H18N4O
• Molecular Mass: 282.34032
• Monoisotopic Mass: 282.14806122
• SMILES: c1(c2c(nc3c(c2)cc(cc3)C)C)nc(nn1CCO)C
• Canonical SMILES: OCCn1nc(nc1c1cc2cc(C)ccc2nc1C)C
• InChI: InChI=1S/C16H18N4O/c1-10-4-5-15-13(8-10)9-14(11(2)17-15)16-18-12(3)19-20(16)6-7-21/h4-5,8-9,21H,6-7H2,1-3H3
• InChIKey: DMGNCXBDUDENFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(2,6-dimethylquinolin-3-yl)-3-methyl-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[5-(2,6-dimethylquinolin-3-yl)-3-methyl-1,2,4-triazol-1-yl]ethanol
• Synonyms: 2-[5-(2,6-dimethylquinolin-3-yl)-3-methyl-1H-1,2,4-triazol-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.385031
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3699434
• LogD (pH = 7.4): 2.398922
• Log P: 2.3993046
• Molar Refractivity: 103.7078 cm^3
• Polarizability: 32.667423 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 3

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.41
• LOG S: -3.32
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 3