N-[(4-methylphenyl)(pyridin-4-yl)methyl]-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamide

• ChemBase ID: 654170
• Molecular Formular: C17H17N5O2
• Molecular Mass: 323.34918
• Monoisotopic Mass: 323.13822481
• SMILES: [nH]1c(n[nH]c1=O)CC(=O)NC(c1ccc(cc1)C)c1ccncc1
• Canonical SMILES: Cc1ccc(cc1)C(c1ccncc1)NC(=O)Cc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H17N5O2/c1-11-2-4-12(5-3-11)16(13-6-8-18-9-7-13)20-15(23)10-14-19-17(24)22-21-14/h2-9,16H,10H2,1H3,(H,20,23)(H2,19,21,22,24)
• InChIKey: MVZFGWAIAFKOQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methylphenyl)(pyridin-4-yl)methyl]-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamide
• IUPAC Traditional name: N-[(4-methylphenyl)(pyridin-4-yl)methyl]-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetamide
• Synonyms: N-[(4-methylphenyl)(pyridin-4-yl)methyl]-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 95.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 8.467487
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4468484
• LogD (pH = 7.4): 1.5191056
• Log P: 1.5535657
• Molar Refractivity: 88.0083 cm^3
• Polarizability: 33.555614 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 3
• Log P: 0.03
• LOG S: -1.59