ethyl 5-{[3-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

• ChemBase ID: 771033
• Molecular Formular: C16H24N6O4
• Molecular Mass: 364.39956
• Monoisotopic Mass: 364.18590328
• SMILES: n1(c(n[nH]c1=O)C1CN(Cc2c([nH]c(=O)[nH]2)C(=O)OCC)CCC1)CC
• Canonical SMILES: CCOC(=O)c1[nH]c(=O)[nH]c1CN1CCCC(C1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C16H24N6O4/c1-3-22-13(19-20-16(22)25)10-6-5-7-21(8-10)9-11-12(14(23)26-4-2)18-15(24)17-11/h10H,3-9H2,1-2H3,(H,20,25)(H2,17,18,24)
• InChIKey: VBTOVYVODXOMFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-{[3-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-{[3-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-2-oxo-1,3-dihydroimidazole-4-carboxylate
• Synonyms: ethyl 5-{[3-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 3
• Log P: 1.06
• LOG S: -2.76
• Polar Surface Area: 128.87 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 8.841877
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.3357754
• LogD (pH = 7.4): 0.29859394
• Log P: 0.33268535
• Molar Refractivity: 94.6523 cm^3
• Polarizability: 35.61135 Å^3
• Polar Surface Area: 115.37 Å^2
• Rotatable Bonds: 7