N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-N'-(2,4,6-trimethylphenyl)butanediamide

• ChemBase ID: 834296
• Molecular Formular: C17H23N5O3
• Molecular Mass: 345.39622
• Monoisotopic Mass: 345.18008962
• SMILES: [nH]1c(=O)[nH]nc1CCNC(=O)CCC(=O)Nc1c(cc(cc1C)C)C
• Canonical SMILES: O=C(CCC(=O)Nc1c(C)cc(cc1C)C)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H23N5O3/c1-10-8-11(2)16(12(3)9-10)20-15(24)5-4-14(23)18-7-6-13-19-17(25)22-21-13/h8-9H,4-7H2,1-3H3,(H,18,23)(H,20,24)(H2,19,21,22,25)
• InChIKey: VHONLTXBFMKRGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-N'-(2,4,6-trimethylphenyl)butanediamide
• IUPAC Traditional name: N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-N'-(2,4,6-trimethylphenyl)succinamide
• Synonyms: N-mesityl-N'-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.554799
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.370946
• LogD (pH = 7.4): 1.3441895
• Log P: 1.3712999
• Molar Refractivity: 94.9627 cm^3
• Polarizability: 35.15807 Å^3
• Polar Surface Area: 111.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -0.24
• LOG S: -2.82
• Polar Surface Area: 119.74 Å^2
• Rotatable Bonds: 7