1-ethyl-5-[(3-phenoxyazetidin-1-yl)methyl]-1H-1,2,4-triazole

• ChemBase ID: 420057
• Molecular Formular: C14H18N4O
• Molecular Mass: 258.31892
• Monoisotopic Mass: 258.14806122
• SMILES: c1(ncnn1CC)CN1CC(C1)Oc1ccccc1
• Canonical SMILES: CCn1ncnc1CN1CC(C1)Oc1ccccc1
• InChI: InChI=1S/C14H18N4O/c1-2-18-14(15-11-16-18)10-17-8-13(9-17)19-12-6-4-3-5-7-12/h3-7,11,13H,2,8-10H2,1H3
• InChIKey: UDHKJNNOUWNKIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-[(3-phenoxyazetidin-1-yl)methyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-ethyl-5-[(3-phenoxyazetidin-1-yl)methyl]-1,2,4-triazole
• Synonyms: 1-ethyl-5-[(3-phenoxyazetidin-1-yl)methyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5453278
• LogD (pH = 7.4): 1.6172507
• Log P: 1.6182492
• Molar Refractivity: 85.0072 cm^3
• Polarizability: 28.288887 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.67
• LOG S: -1.5
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 5