N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-2-(5-oxo-1-phenyl-3-propyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetamide

• ChemBase ID: 726284
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: n1(c(=O)n(nc1CCC)c1ccccc1)CC(=O)N[C@H](c1ncccc1C)C
• Canonical SMILES: CCCc1nn(c(=O)n1CC(=O)N[C@H](c1ncccc1C)C)c1ccccc1
• InChI: InChI=1S/C21H25N5O2/c1-4-9-18-24-26(17-11-6-5-7-12-17)21(28)25(18)14-19(27)23-16(3)20-15(2)10-8-13-22-20/h5-8,10-13,16H,4,9,14H2,1-3H3,(H,23,27)/t16-/m0/s1
• InChIKey: POPSKBUZMUVQKC-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-2-(5-oxo-1-phenyl-3-propyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetamide
• IUPAC Traditional name: N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-2-(5-oxo-1-phenyl-3-propyl-1,2,4-triazol-4-yl)acetamide
• Synonyms: N-[(1S)-1-(3-methyl-2-pyridinyl)ethyl]-2-(5-oxo-1-phenyl-3-propyl-1,5-dihydro-4H-1,2,4-triazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 106.2366 cm^3
• Polarizability: 40.893333 Å^3
• Polar Surface Area: 77.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.147924
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2077549
• LogD (pH = 7.4): 3.25509
• Log P: 3.2557316

供应商提供(Chembridge)

• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 2.73
• LOG S: -3.0