4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-(pyridin-3-yl)morpholine

• ChemBase ID: 683973
• Molecular Formular: C14H19N5O
• Molecular Mass: 273.33356
• Monoisotopic Mass: 273.15896025
• SMILES: c1(ncnn1CC)CN1CC(c2cnccc2)OCC1
• Canonical SMILES: CCn1ncnc1CN1CCOC(C1)c1cccnc1
• InChI: InChI=1S/C14H19N5O/c1-2-19-14(16-11-17-19)10-18-6-7-20-13(9-18)12-4-3-5-15-8-12/h3-5,8,11,13H,2,6-7,9-10H2,1H3
• InChIKey: JUVQMMKOTUUXCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-(pyridin-3-yl)morpholine
• IUPAC Traditional name: 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-(pyridin-3-yl)morpholine
• Synonyms: 4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-pyridin-3-ylmorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.32389364
• LogD (pH = 7.4): 0.43245563
• Log P: 0.43402472
• Molar Refractivity: 87.9542 cm^3
• Polarizability: 29.248116 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.39
• LOG S: 0.56
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 4