1-[(diethylcarbamoyl)methyl]-N-(2-phenoxyethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 422405
• Molecular Formular: C17H23N5O3
• Molecular Mass: 345.39622
• Monoisotopic Mass: 345.18008962
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)NCCOc1ccccc1
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)NCCOc1ccccc1)CC
• InChI: InChI=1S/C17H23N5O3/c1-3-21(4-2)16(23)13-22-12-15(19-20-22)17(24)18-10-11-25-14-8-6-5-7-9-14/h5-9,12H,3-4,10-11,13H2,1-2H3,(H,18,24)
• InChIKey: MOSPEODUMCAPIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(diethylcarbamoyl)methyl]-N-(2-phenoxyethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(diethylcarbamoyl)methyl]-N-(2-phenoxyethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[2-(diethylamino)-2-oxoethyl]-N-(2-phenoxyethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.68491
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9564547
• LogD (pH = 7.4): 0.9564351
• Log P: 0.95645505
• Molar Refractivity: 104.6711 cm^3
• Polarizability: 35.361767 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.45
• LOG S: -3.4
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7