1-(furan-3-ylmethyl)-4-[1-(4-methoxyphenyl)-1H-imidazol-2-yl]-1H-1,2,3-triazole

• ChemBase ID: 572284
• Molecular Formular: C17H15N5O2
• Molecular Mass: 321.3333
• Monoisotopic Mass: 321.12257475
• SMILES: c1(c2n(c3ccc(cc3)OC)ccn2)nnn(c1)Cc1cocc1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1c1nnn(c1)Cc1cocc1
• InChI: InChI=1S/C17H15N5O2/c1-23-15-4-2-14(3-5-15)22-8-7-18-17(22)16-11-21(20-19-16)10-13-6-9-24-12-13/h2-9,11-12H,10H2,1H3
• InChIKey: NXSZQKSOQPMHDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-3-ylmethyl)-4-[1-(4-methoxyphenyl)-1H-imidazol-2-yl]-1H-1,2,3-triazole
• IUPAC Traditional name: 1-(furan-3-ylmethyl)-4-[1-(4-methoxyphenyl)imidazol-2-yl]-1,2,3-triazole
• Synonyms: 1-(3-furylmethyl)-4-[1-(4-methoxyphenyl)-1H-imidazol-2-yl]-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8687346
• LogD (pH = 7.4): 2.9006371
• Log P: 2.9010625
• Molar Refractivity: 119.5856 cm^3
• Polarizability: 34.359646 Å^3
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.67
• LOG S: -3.82
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 5