2-methyl-5-({4-phenyl-5-[4-(1H-1,2,4-triazol-1-yl)phenyl]-1H-imidazol-1-yl}methyl)-1,3,4-oxadiazole

• ChemBase ID: 477340
• Molecular Formular: C21H17N7O
• Molecular Mass: 383.40598
• Monoisotopic Mass: 383.1494582
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(n2ncnc2)cc1)Cc1nnc(o1)C
• Canonical SMILES: Cc1nnc(o1)Cn1cnc(c1c1ccc(cc1)n1cncn1)c1ccccc1
• InChI: InChI=1S/C21H17N7O/c1-15-25-26-19(29-15)11-27-14-23-20(16-5-3-2-4-6-16)21(27)17-7-9-18(10-8-17)28-13-22-12-24-28/h2-10,12-14H,11H2,1H3
• InChIKey: JJNOOQPAHSQSPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-({4-phenyl-5-[4-(1H-1,2,4-triazol-1-yl)phenyl]-1H-imidazol-1-yl}methyl)-1,3,4-oxadiazole
• IUPAC Traditional name: 2-methyl-5-({4-phenyl-5-[4-(1,2,4-triazol-1-yl)phenyl]imidazol-1-yl}methyl)-1,3,4-oxadiazole
• Synonyms: 2-methyl-5-({4-phenyl-5-[4-(1H-1,2,4-triazol-1-yl)phenyl]-1H-imidazol-1-yl}methyl)-1,3,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7298094
• LogD (pH = 7.4): 1.9756169
• Log P: 1.980197
• Molar Refractivity: 110.5291 cm^3
• Polarizability: 43.471577 Å^3
• Polar Surface Area: 87.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.48
• LOG S: -3.26
• Polar Surface Area: 87.45 Å^2
• Rotatable Bonds: 5