5-[5-(1H-imidazol-1-ylmethyl)furan-2-yl]-3-(oxan-4-yl)-1H-1,2,4-triazole

• ChemBase ID: 657984
• Molecular Formular: C15H17N5O2
• Molecular Mass: 299.32778
• Monoisotopic Mass: 299.13822481
• SMILES: n1c(c2oc(cc2)Cn2cncc2)[nH]nc1C1CCOCC1
• Canonical SMILES: O1CCC(CC1)c1n[nH]c(n1)c1ccc(o1)Cn1cncc1
• InChI: InChI=1S/C15H17N5O2/c1-2-13(22-12(1)9-20-6-5-16-10-20)15-17-14(18-19-15)11-3-7-21-8-4-11/h1-2,5-6,10-11H,3-4,7-9H2,(H,17,18,19)
• InChIKey: XMBCKMSLOZZIIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[5-(1H-imidazol-1-ylmethyl)furan-2-yl]-3-(oxan-4-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-[5-(imidazol-1-ylmethyl)furan-2-yl]-5-(oxan-4-yl)-2H-1,2,4-triazole
• Synonyms: 5-[5-(1H-imidazol-1-ylmethyl)-2-furyl]-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.064332
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5698009
• LogD (pH = 7.4): 1.0576974
• Log P: 1.0282981
• Molar Refractivity: 92.1287 cm^3
• Polarizability: 30.690994 Å^3
• Polar Surface Area: 81.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.09
• LOG S: -2.62
• Polar Surface Area: 81.76 Å^2
• Rotatable Bonds: 4