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

• ChemBase ID: 329138
• Molecular Formular: C24H29N5O2
• Molecular Mass: 419.51936
• Monoisotopic Mass: 419.23212519
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)NCCC(c1ccccc1)c1ccccc1
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)NCCC(c1ccccc1)c1ccccc1)CC
• InChI: InChI=1S/C24H29N5O2/c1-3-28(4-2)23(30)18-29-17-22(26-27-29)24(31)25-16-15-21(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,17,21H,3-4,15-16,18H2,1-2H3,(H,25,31)
• InChIKey: OSQKLTCSYRCTTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.71444
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.190931
• LogD (pH = 7.4): 3.190913
• Log P: 3.1909316
• Molar Refractivity: 132.7311 cm^3
• Polarizability: 46.0699 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.37
• LOG S: -5.67
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 8