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

• ChemBase ID: 370108
• Molecular Formular: C16H18FN7O2
• Molecular Mass: 359.3582232
• Monoisotopic Mass: 359.15060107
• SMILES: c1([nH]c(NC(=O)N(Cc2nc(on2)C(C)C)C)nn1)c1c(F)cccc1
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)Nc1nnc([nH]1)c1ccccc1F
• InChI: InChI=1S/C16H18FN7O2/c1-9(2)14-18-12(23-26-14)8-24(3)16(25)20-15-19-13(21-22-15)10-6-4-5-7-11(10)17/h4-7,9H,8H2,1-3H3,(H2,19,20,21,22,25)
• InChIKey: CITUJHFJRLTCGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3481927
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5575116
• LogD (pH = 7.4): 2.298517
• Log P: 2.5628142
• Molar Refractivity: 105.7349 cm^3
• Polarizability: 34.336163 Å^3
• Polar Surface Area: 112.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.74
• LOG S: -3.3
• Polar Surface Area: 112.83 Å^2
• Rotatable Bonds: 5