4-(4-ethoxy-3-methylphenyl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}butanamide

• ChemBase ID: 344231
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)CCCc1cc(c(cc1)OCC)C)C
• Canonical SMILES: CCOc1ccc(cc1C)CCCC(=O)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C20H30N4O2/c1-6-26-18-11-10-17(12-16(18)4)8-7-9-20(25)23(5)13-19-22-21-14-24(19)15(2)3/h10-12,14-15H,6-9,13H2,1-5H3
• InChIKey: PIQSMUGQYIVHEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethoxy-3-methylphenyl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}butanamide
• IUPAC Traditional name: 4-(4-ethoxy-3-methylphenyl)-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methylbutanamide
• Synonyms: 4-(4-ethoxy-3-methylphenyl)-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylbutanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5687635
• LogD (pH = 7.4): 2.5688746
• Log P: 2.568876
• Molar Refractivity: 105.6109 cm^3
• Polarizability: 39.680016 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.85
• LOG S: -3.4
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 9