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

• ChemBase ID: 599973
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: n1(c(nc(n1)CCc1ccccc1)CCCNC(=O)C)c1cc(ncc1)C
• Canonical SMILES: CC(=O)NCCCc1nc(nn1c1ccnc(c1)C)CCc1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-16-15-19(12-14-22-16)26-21(9-6-13-23-17(2)27)24-20(25-26)11-10-18-7-4-3-5-8-18/h3-5,7-8,12,14-15H,6,9-11,13H2,1-2H3,(H,23,27)
• InChIKey: ONIHMEKDPIOVIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3917055
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1821545
• LogD (pH = 7.4): 1.9695411
• Log P: 2.670986
• Molar Refractivity: 106.6743 cm^3
• Polarizability: 40.926228 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.25
• LOG S: -3.77
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 8