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

• ChemBase ID: 353300
• Molecular Formular: C17H21N7O2
• Molecular Mass: 355.39434
• Monoisotopic Mass: 355.17567295
• SMILES: n1c(onc1C)C(NC(=O)Nc1ccc(Cc2nnc([nH]2)C)cc1)CC
• Canonical SMILES: CCC(c1onc(n1)C)NC(=O)Nc1ccc(cc1)Cc1nnc([nH]1)C
• InChI: InChI=1S/C17H21N7O2/c1-4-14(16-19-11(3)24-26-16)21-17(25)20-13-7-5-12(6-8-13)9-15-18-10(2)22-23-15/h5-8,14H,4,9H2,1-3H3,(H,18,22,23)(H2,20,21,25)
• InChIKey: RPZQVGKJQFCLEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.241503
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4924042
• LogD (pH = 7.4): 1.4952021
• Log P: 1.4952928
• Molar Refractivity: 99.4667 cm^3
• Polarizability: 35.610626 Å^3
• Polar Surface Area: 121.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.76
• LOG S: -2.43
• Polar Surface Area: 121.62 Å^2
• Rotatable Bonds: 6