[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl](3-phenylprop-2-yn-1-yl)propylamine

• ChemBase ID: 778625
• Molecular Formular: C19H25N3
• Molecular Mass: 295.4219
• Monoisotopic Mass: 295.20484782
• SMILES: c1([nH]c(nc1C)CC)CN(CC#Cc1ccccc1)CCC
• Canonical SMILES: CCCN(Cc1[nH]c(nc1C)CC)CC#Cc1ccccc1
• InChI: InChI=1S/C19H25N3/c1-4-13-22(14-9-12-17-10-7-6-8-11-17)15-18-16(3)20-19(5-2)21-18/h6-8,10-11H,4-5,13-15H2,1-3H3,(H,20,21)
• InChIKey: WMRUPTXJWCTDFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl](3-phenylprop-2-yn-1-yl)propylamine
• IUPAC Traditional name: [(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl](3-phenylprop-2-yn-1-yl)propylamine
• Synonyms: N-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-3-phenyl-N-propylprop-2-yn-1-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.462737
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0783165
• LogD (pH = 7.4): 3.3615346
• Log P: 3.748792
• Molar Refractivity: 90.6092 cm^3
• Polarizability: 35.455723 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.6
• LOG S: -3.42
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 8