N,N-dimethyl-3-[1-(3-methylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]propanamide

• ChemBase ID: 452323
• Molecular Formular: C18H26N4O
• Molecular Mass: 314.42524
• Monoisotopic Mass: 314.21066147
• SMILES: n1(c(nc(n1)CC(C)C)CCC(=O)N(C)C)c1cc(ccc1)C
• Canonical SMILES: CC(Cc1nn(c(n1)CCC(=O)N(C)C)c1cccc(c1)C)C
• InChI: InChI=1S/C18H26N4O/c1-13(2)11-16-19-17(9-10-18(23)21(4)5)22(20-16)15-8-6-7-14(3)12-15/h6-8,12-13H,9-11H2,1-5H3
• InChIKey: JHEYVKHRUIASOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-3-[1-(3-methylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]propanamide
• IUPAC Traditional name: N,N-dimethyl-3-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
• Synonyms: 3-[3-isobutyl-1-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]-N,N-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3961515
• LogD (pH = 7.4): 3.396179
• Log P: 3.3961792
• Molar Refractivity: 93.9855 cm^3
• Polarizability: 35.991043 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.85
• LOG S: -3.92
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6