5-[3-(methoxymethyl)-1H-1,2,4-triazol-5-yl]-2-methylquinoline

• ChemBase ID: 463180
• Molecular Formular: C14H14N4O
• Molecular Mass: 254.28716
• Monoisotopic Mass: 254.11676109
• SMILES: n1c([nH]nc1COC)c1c2c(nc(cc2)C)ccc1
• Canonical SMILES: COCc1n[nH]c(n1)c1cccc2c1ccc(n2)C
• InChI: InChI=1S/C14H14N4O/c1-9-6-7-10-11(4-3-5-12(10)15-9)14-16-13(8-19-2)17-18-14/h3-7H,8H2,1-2H3,(H,16,17,18)
• InChIKey: QWPLEMUMTFFZNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(methoxymethyl)-1H-1,2,4-triazol-5-yl]-2-methylquinoline
• IUPAC Traditional name: 5-[5-(methoxymethyl)-2H-1,2,4-triazol-3-yl]-2-methylquinoline
• Synonyms: 5-[3-(methoxymethyl)-1H-1,2,4-triazol-5-yl]-2-methylquinoline

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 7.931434
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2442257
• LogD (pH = 7.4): 2.216691
• Log P: 2.326286
• Molar Refractivity: 83.6117 cm^3
• Polarizability: 29.293575 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 1.88
• LOG S: -2.66