N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-1H-1,2,3-triazole-5-carboxamide

• ChemBase ID: 531348
• Molecular Formular: C10H13N5O2
• Molecular Mass: 235.24252
• Monoisotopic Mass: 235.10692468
• SMILES: c1(C(=O)N(Cc2onc(c2)CC)C)[nH]nnc1
• Canonical SMILES: CCc1noc(c1)CN(C(=O)c1cnn[nH]1)C
• InChI: InChI=1S/C10H13N5O2/c1-3-7-4-8(17-13-7)6-15(2)10(16)9-5-11-14-12-9/h4-5H,3,6H2,1-2H3,(H,11,12,14)
• InChIKey: MOGMLVHMHTVMPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-1H-1,2,3-triazole-5-carboxamide
• IUPAC Traditional name: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-3H-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(3-ethyl-5-isoxazolyl)methyl]-N-methyl-1H-1,2,3-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1293054
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1336408
• LogD (pH = 7.4): -1.174748
• Log P: -0.044526827
• Molar Refractivity: 62.0022 cm^3
• Polarizability: 22.089682 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.92
• LOG S: -1.44
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 4