1-(oxan-4-yl)-3-[4-(1H-1,2,4-triazol-1-yl)phenyl]urea

• ChemBase ID: 850624
• Molecular Formular: C14H17N5O2
• Molecular Mass: 287.31708
• Monoisotopic Mass: 287.13822481
• SMILES: n1(ncnc1)c1ccc(NC(=O)NC2CCOCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)n1ncnc1)NC1CCOCC1
• InChI: InChI=1S/C14H17N5O2/c20-14(18-12-5-7-21-8-6-12)17-11-1-3-13(4-2-11)19-10-15-9-16-19/h1-4,9-10,12H,5-8H2,(H2,17,18,20)
• InChIKey: DPQXHGJEJQWINN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-4-yl)-3-[4-(1H-1,2,4-triazol-1-yl)phenyl]urea
• IUPAC Traditional name: 1-(oxan-4-yl)-3-[4-(1,2,4-triazol-1-yl)phenyl]urea
• Synonyms: N-(tetrahydro-2H-pyran-4-yl)-N'-[4-(1H-1,2,4-triazol-1-yl)phenyl]urea

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -1.62
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2
• Log P: 0.38

JChem

• Molar Refractivity: 80.5057 cm^3
• Polarizability: 29.881567 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.644415
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.46147382
• LogD (pH = 7.4): 0.4615704
• Log P: 0.46157166