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

• ChemBase ID: 480743
• Molecular Formular: C15H17N7O2
• Molecular Mass: 327.34118
• Monoisotopic Mass: 327.14437282
• SMILES: c1(ncn(n1)C)NC(=O)NCCc1nc(no1)c1ccc(cc1)C
• Canonical SMILES: O=C(Nc1ncn(n1)C)NCCc1onc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C15H17N7O2/c1-10-3-5-11(6-4-10)13-18-12(24-21-13)7-8-16-15(23)19-14-17-9-22(2)20-14/h3-6,9H,7-8H2,1-2H3,(H2,16,19,20,23)
• InChIKey: MXHRTJZMLCVVIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.684389
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2809987
• LogD (pH = 7.4): 2.2809775
• Log P: 2.2809992
• Molar Refractivity: 112.2253 cm^3
• Polarizability: 32.67992 Å^3
• Polar Surface Area: 110.76 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: 1.54
• LOG S: -2.9
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 5