3-(3,5-dimethylphenyl)-N-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]propanamide

• ChemBase ID: 648592
• Molecular Formular: C16H22N4O
• Molecular Mass: 286.37208
• Monoisotopic Mass: 286.17936134
• SMILES: c1(nnc([nH]1)C)C(NC(=O)CCc1cc(cc(c1)C)C)C
• Canonical SMILES: O=C(NC(c1nnc([nH]1)C)C)CCc1cc(C)cc(c1)C
• InChI: InChI=1S/C16H22N4O/c1-10-7-11(2)9-14(8-10)5-6-15(21)17-12(3)16-18-13(4)19-20-16/h7-9,12H,5-6H2,1-4H3,(H,17,21)(H,18,19,20)
• InChIKey: RGDAPSLTKXNUBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethylphenyl)-N-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(3,5-dimethylphenyl)-N-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]propanamide
• Synonyms: 3-(3,5-dimethylphenyl)-N-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.255881
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9090163
• LogD (pH = 7.4): 1.9091457
• Log P: 1.9096859
• Molar Refractivity: 84.8131 cm^3
• Polarizability: 31.562382 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.44
• LOG S: -2.51
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5