1-[2-(1H-imidazol-5-yl)ethyl]-3-(phenoxymethyl)-5-[5-(propan-2-yl)-1,2-oxazol-3-yl]-1H-1,2,4-triazole

• ChemBase ID: 683599
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: c1(c2noc(c2)C(C)C)nc(nn1CCc1[nH]cnc1)COc1ccccc1
• Canonical SMILES: CC(c1onc(c1)c1nc(nn1CCc1cnc[nH]1)COc1ccccc1)C
• InChI: InChI=1S/C20H22N6O2/c1-14(2)18-10-17(25-28-18)20-23-19(12-27-16-6-4-3-5-7-16)24-26(20)9-8-15-11-21-13-22-15/h3-7,10-11,13-14H,8-9,12H2,1-2H3,(H,21,22)
• InChIKey: FNJZVGRTGDMWRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-imidazol-5-yl)ethyl]-3-(phenoxymethyl)-5-[5-(propan-2-yl)-1,2-oxazol-3-yl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-[2-(3H-imidazol-4-yl)ethyl]-5-(5-isopropyl-1,2-oxazol-3-yl)-3-(phenoxymethyl)-1,2,4-triazole
• Synonyms: 1-[2-(1H-imidazol-5-yl)ethyl]-5-(5-isopropylisoxazol-3-yl)-3-(phenoxymethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.432064
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3913372
• LogD (pH = 7.4): 2.9169073
• Log P: 3.0943277
• Molar Refractivity: 127.3492 cm^3
• Polarizability: 40.024445 Å^3
• Polar Surface Area: 94.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.46
• LOG S: -4.05
• Polar Surface Area: 94.65 Å^2
• Rotatable Bonds: 8