2-[3-(2-methoxyethyl)-5-[4-(5-methylfuran-2-yl)phenyl]-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase ID: 861827
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c1(nc(nn1CCO)CCOC)c1ccc(c2oc(cc2)C)cc1
• Canonical SMILES: OCCn1nc(nc1c1ccc(cc1)c1ccc(o1)C)CCOC
• InChI: InChI=1S/C18H21N3O3/c1-13-3-8-16(24-13)14-4-6-15(7-5-14)18-19-17(9-12-23-2)20-21(18)10-11-22/h3-8,22H,9-12H2,1-2H3
• InChIKey: ZCHZINZWOPROAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-methoxyethyl)-5-[4-(5-methylfuran-2-yl)phenyl]-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[3-(2-methoxyethyl)-5-[4-(5-methylfuran-2-yl)phenyl]-1,2,4-triazol-1-yl]ethanol
• Synonyms: 2-{3-(2-methoxyethyl)-5-[4-(5-methyl-2-furyl)phenyl]-1H-1,2,4-triazol-1-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.384614
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.374792
• LogD (pH = 7.4): 2.3748393
• Log P: 2.3748398
• Molar Refractivity: 113.9834 cm^3
• Polarizability: 36.458496 Å^3
• Polar Surface Area: 73.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.63
• LOG S: -3.83
• Polar Surface Area: 73.31 Å^2
• Rotatable Bonds: 7