5-{1-[5-(5-methylfuran-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1H-1,2,4-triazole

• ChemBase ID: 569018
• Molecular Formular: C18H17N5O
• Molecular Mass: 319.36048
• Monoisotopic Mass: 319.14331019
• SMILES: n1(c(c2oc(cc2)C)c(nc1)c1ccccc1)C(c1ncn[nH]1)C
• Canonical SMILES: Cc1ccc(o1)c1c(ncn1C(c1ncn[nH]1)C)c1ccccc1
• InChI: InChI=1S/C18H17N5O/c1-12-8-9-15(24-12)17-16(14-6-4-3-5-7-14)20-11-23(17)13(2)18-19-10-21-22-18/h3-11,13H,1-2H3,(H,19,21,22)
• InChIKey: CIHYILVYVBNKCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[5-(5-methylfuran-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1H-1,2,4-triazole
• IUPAC Traditional name: 3-{1-[5-(5-methylfuran-2-yl)-4-phenylimidazol-1-yl]ethyl}-2H-1,2,4-triazole
• Synonyms: 5-{1-[5-(5-methyl-2-furyl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.594914
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.876813
• LogD (pH = 7.4): 2.89582
• Log P: 2.92263
• Molar Refractivity: 92.523 cm^3
• Polarizability: 36.821594 Å^3
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.12
• LOG S: -4.19
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 4