N-{3-[1-(3-methylpyridin-4-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]propyl}acetamide

• ChemBase ID: 628227
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: n1(nc(nc1CCCNC(=O)C)c1ccccc1)c1c(cncc1)C
• Canonical SMILES: CC(=O)NCCCc1nc(nn1c1ccncc1C)c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-14-13-20-12-10-17(14)24-18(9-6-11-21-15(2)25)22-19(23-24)16-7-4-3-5-8-16/h3-5,7-8,10,12-13H,6,9,11H2,1-2H3,(H,21,25)
• InChIKey: XMTFMKORHGUPIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[1-(3-methylpyridin-4-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]propyl}acetamide
• IUPAC Traditional name: N-{3-[2-(3-methylpyridin-4-yl)-5-phenyl-1,2,4-triazol-3-yl]propyl}acetamide
• Synonyms: N-{3-[1-(3-methylpyridin-4-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]propyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.619059
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5944263
• LogD (pH = 7.4): 2.1458576
• Log P: 2.587048
• Molar Refractivity: 108.5878 cm^3
• Polarizability: 38.085243 Å^3
• Polar Surface Area: 72.7 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: 1.93
• LOG S: -3.29
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6