3-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-1-[2-(4-methylphenyl)ethyl]urea

• ChemBase ID: 788106
• Molecular Formular: C18H18FN5O
• Molecular Mass: 339.3668232
• Monoisotopic Mass: 339.14953844
• SMILES: c1([nH]c(nn1)NC(=O)NCCc1ccc(cc1)C)c1c(F)cccc1
• Canonical SMILES: O=C(Nc1nnc([nH]1)c1ccccc1F)NCCc1ccc(cc1)C
• InChI: InChI=1S/C18H18FN5O/c1-12-6-8-13(9-7-12)10-11-20-18(25)22-17-21-16(23-24-17)14-4-2-3-5-15(14)19/h2-9H,10-11H2,1H3,(H3,20,21,22,23,24,25)
• InChIKey: LMROYIDOARKGQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-1-[2-(4-methylphenyl)ethyl]urea
• IUPAC Traditional name: 3-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-1-[2-(4-methylphenyl)ethyl]urea
• Synonyms: N-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-N'-[2-(4-methylphenyl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.355151
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.3951151
• LogD (pH = 7.4): 3.131363
• Log P: 3.4004428
• Molar Refractivity: 106.8655 cm^3
• Polarizability: 35.421448 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 4.22
• LOG S: -5.28
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 5