N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]but-2-ynamide

• ChemBase ID: 841508
• Molecular Formular: C15H16N4O
• Molecular Mass: 268.31374
• Monoisotopic Mass: 268.13241115
• SMILES: n1cnn(c1)CCC(NC(=O)C#CC)c1ccccc1
• Canonical SMILES: CC#CC(=O)NC(c1ccccc1)CCn1cncn1
• InChI: InChI=1S/C15H16N4O/c1-2-6-15(20)18-14(13-7-4-3-5-8-13)9-10-19-12-16-11-17-19/h3-5,7-8,11-12,14H,9-10H2,1H3,(H,18,20)
• InChIKey: QZJKAEGOJIGHOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]but-2-ynamide
• IUPAC Traditional name: N-[1-phenyl-3-(1,2,4-triazol-1-yl)propyl]but-2-ynamide
• Synonyms: N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-2-butynamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.707316
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8221496
• LogD (pH = 7.4): 1.8223913
• Log P: 1.8223945
• Molar Refractivity: 89.3184 cm^3
• Polarizability: 28.847431 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.91
• LOG S: -3.91
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6