1-butyl-5-[5-(4-methoxyphenyl)furan-2-yl]-3-(oxolan-3-yl)-1H-1,2,4-triazole

• ChemBase ID: 376039
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: n1c(n(nc1C1COCC1)CCCC)c1oc(cc1)c1ccc(cc1)OC
• Canonical SMILES: CCCCn1nc(nc1c1ccc(o1)c1ccc(cc1)OC)C1COCC1
• InChI: InChI=1S/C21H25N3O3/c1-3-4-12-24-21(22-20(23-24)16-11-13-26-14-16)19-10-9-18(27-19)15-5-7-17(25-2)8-6-15/h5-10,16H,3-4,11-14H2,1-2H3
• InChIKey: IRZTYKDHYIFGNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-5-[5-(4-methoxyphenyl)furan-2-yl]-3-(oxolan-3-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-butyl-5-[5-(4-methoxyphenyl)furan-2-yl]-3-(oxolan-3-yl)-1,2,4-triazole
• Synonyms: 1-butyl-5-[5-(4-methoxyphenyl)-2-furyl]-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9217746
• LogD (pH = 7.4): 3.9217775
• Log P: 3.9217775
• Molar Refractivity: 125.5986 cm^3
• Polarizability: 41.40668 Å^3
• Polar Surface Area: 62.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.71
• LOG S: -5.05
• Polar Surface Area: 62.31 Å^2
• Rotatable Bonds: 7