3-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea

• ChemBase ID: 703850
• Molecular Formular: C16H19N7O2
• Molecular Mass: 341.36776
• Monoisotopic Mass: 341.16002288
• SMILES: c1(nnc([nH]1)C)c1cc(NC(=O)N(Cc2nc(on2)C)CC)ccc1
• Canonical SMILES: CCN(C(=O)Nc1cccc(c1)c1nnc([nH]1)C)Cc1noc(n1)C
• InChI: InChI=1S/C16H19N7O2/c1-4-23(9-14-18-11(3)25-22-14)16(24)19-13-7-5-6-12(8-13)15-17-10(2)20-21-15/h5-8H,4,9H2,1-3H3,(H,19,24)(H,17,20,21)
• InChIKey: WQIYVIVEKXYJBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.521628
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0987855
• LogD (pH = 7.4): 1.0998805
• Log P: 1.1001812
• Molar Refractivity: 106.0331 cm^3
• Polarizability: 34.503834 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: -0.05
• LOG S: -2.95
• Polar Surface Area: 112.83 Å^2
• Rotatable Bonds: 5