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

• ChemBase ID: 416057
• Molecular Formular: C17H23N5O3
• Molecular Mass: 345.39622
• Monoisotopic Mass: 345.18008962
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)CCC(=O)Nc1c(cc(cc1C)C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)NC(=O)CCC(=O)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C17H23N5O3/c1-9-7-10(2)15(11(3)8-9)19-14(24)6-5-13(23)18-12(4)16-20-17(25)22-21-16/h7-8,12H,5-6H2,1-4H3,(H,18,23)(H,19,24)(H2,20,21,22,25)
• InChIKey: PPMUYDPXQNBJLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.382648
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.7025255
• LogD (pH = 7.4): 1.6634374
• Log P: 1.7030514
• Molar Refractivity: 94.7572 cm^3
• Polarizability: 35.15807 Å^3
• Polar Surface Area: 111.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.11
• LOG S: -3.12
• Polar Surface Area: 119.74 Å^2
• Rotatable Bonds: 6