{[1-(3-fluorophenyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}urea

• ChemBase ID: 766414
• Molecular Formular: C15H13FN6O
• Molecular Mass: 312.3017232
• Monoisotopic Mass: 312.11348729
• SMILES: n1(nc(nc1CNC(=O)N)c1ccncc1)c1cc(F)ccc1
• Canonical SMILES: NC(=O)NCc1nc(nn1c1cccc(c1)F)c1ccncc1
• InChI: InChI=1S/C15H13FN6O/c16-11-2-1-3-12(8-11)22-13(9-19-15(17)23)20-14(21-22)10-4-6-18-7-5-10/h1-8H,9H2,(H3,17,19,23)
• InChIKey: QUENTYIYBFXDEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(3-fluorophenyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}urea
• IUPAC Traditional name: [2-(3-fluorophenyl)-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]methylurea
• Synonyms: N-{[1-(3-fluorophenyl)-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.971485
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4975545
• LogD (pH = 7.4): 1.4986264
• Log P: 1.4986402
• Molar Refractivity: 92.9853 cm^3
• Polarizability: 31.60344 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.51
• LOG S: -2.77
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 4