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

• ChemBase ID: 846935
• Molecular Formular: C18H15FN8O2
• Molecular Mass: 394.3625032
• Monoisotopic Mass: 394.13019998
• SMILES: c1([nH]c(NC(=O)N(Cc2nc(no2)c2ccncc2)C)nn1)c1c(F)cccc1
• Canonical SMILES: CN(C(=O)Nc1nnc([nH]1)c1ccccc1F)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C18H15FN8O2/c1-27(10-14-21-15(26-29-14)11-6-8-20-9-7-11)18(28)23-17-22-16(24-25-17)12-4-2-3-5-13(12)19/h2-9H,10H2,1H3,(H2,22,23,24,25,28)
• InChIKey: JNFNBTGHJVPPIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3489738
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9800843
• LogD (pH = 7.4): 1.7220356
• Log P: 1.9867553
• Molar Refractivity: 125.1633 cm^3
• Polarizability: 38.232464 Å^3
• Polar Surface Area: 125.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.24
• LOG S: -3.13
• Polar Surface Area: 125.72 Å^2
• Rotatable Bonds: 5