[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl](methyl){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine

• ChemBase ID: 756623
• Molecular Formular: C18H23N5
• Molecular Mass: 309.40872
• Monoisotopic Mass: 309.19534576
• SMILES: c1([nH]c(nc1C)CC)CN(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CCc1nc(c([nH]1)CN(Cc1ccc(cc1)n1cccn1)C)C
• InChI: InChI=1S/C18H23N5/c1-4-18-20-14(2)17(21-18)13-22(3)12-15-6-8-16(9-7-15)23-11-5-10-19-23/h5-11H,4,12-13H2,1-3H3,(H,20,21)
• InChIKey: AZBOWVBUFVZHSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl](methyl){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC Traditional name: [(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl](methyl){[4-(pyrazol-1-yl)phenyl]methyl}amine
• Synonyms: 1-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.463429
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.11756325
• LogD (pH = 7.4): 1.8857555
• Log P: 2.481436
• Molar Refractivity: 94.0664 cm^3
• Polarizability: 36.25397 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.64
• LOG S: -2.71
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 6