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

• ChemBase ID: 361242
• Molecular Formular: C12H18N6O2
• Molecular Mass: 278.31032
• Monoisotopic Mass: 278.14912385
• SMILES: c1([nH]c(nn1)CCC)NC(=O)NCc1onc(c1)CC
• Canonical SMILES: CCCc1nnc([nH]1)NC(=O)NCc1onc(c1)CC
• InChI: InChI=1S/C12H18N6O2/c1-3-5-10-14-11(17-16-10)15-12(19)13-7-9-6-8(4-2)18-20-9/h6H,3-5,7H2,1-2H3,(H3,13,14,15,16,17,19)
• InChIKey: WQRVQOBUPCJHKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.680118
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.81493866
• LogD (pH = 7.4): 0.7957572
• Log P: 0.8155099
• Molar Refractivity: 75.9578 cm^3
• Polarizability: 27.017214 Å^3
• Polar Surface Area: 108.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.24
• LOG S: -2.29
• Polar Surface Area: 108.73 Å^2
• Rotatable Bonds: 6