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

• ChemBase ID: 776434
• Molecular Formular: C16H22N4O
• Molecular Mass: 286.37208
• Monoisotopic Mass: 286.17936134
• SMILES: n1c([nH]nc1C)c1cc(NC(=O)C(CC)CC)c(cc1)C
• Canonical SMILES: CCC(C(=O)Nc1cc(ccc1C)c1[nH]nc(n1)C)CC
• InChI: InChI=1S/C16H22N4O/c1-5-12(6-2)16(21)18-14-9-13(8-7-10(14)3)15-17-11(4)19-20-15/h7-9,12H,5-6H2,1-4H3,(H,18,21)(H,17,19,20)
• InChIKey: MYQWKBPULHWTFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.934624
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.0566707
• LogD (pH = 7.4): 4.044797
• Log P: 4.0569415
• Molar Refractivity: 96.9531 cm^3
• Polarizability: 32.291046 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: 3.03
• LOG S: -3.88
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5