1-benzyl-5-cyclobutyl-3-(oxan-4-yl)-1H-1,2,4-triazole

• ChemBase ID: 600053
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: n1c(n(nc1C1CCOCC1)Cc1ccccc1)C1CCC1
• Canonical SMILES: O1CCC(CC1)c1nn(c(n1)C1CCC1)Cc1ccccc1
• InChI: InChI=1S/C18H23N3O/c1-2-5-14(6-3-1)13-21-18(16-7-4-8-16)19-17(20-21)15-9-11-22-12-10-15/h1-3,5-6,15-16H,4,7-13H2
• InChIKey: ZRHMUBQBZIPRKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-cyclobutyl-3-(oxan-4-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-benzyl-5-cyclobutyl-3-(oxan-4-yl)-1,2,4-triazole
• Synonyms: 1-benzyl-5-cyclobutyl-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5583937
• LogD (pH = 7.4): 3.5586848
• Log P: 3.5586886
• Molar Refractivity: 98.5641 cm^3
• Polarizability: 33.255203 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.51
• LOG S: -3.51
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4