[(1-ethyl-1H-imidazol-2-yl)methyl]({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase ID: 765291
• Molecular Formular: C16H18FN5
• Molecular Mass: 299.3460232
• Monoisotopic Mass: 299.15462382
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNCc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CNCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C16H18FN5/c1-2-22-8-7-19-15(22)11-18-9-13-10-20-21-16(13)12-3-5-14(17)6-4-12/h3-8,10,18H,2,9,11H2,1H3,(H,20,21)
• InChIKey: DPFXAPUBTUHGHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503485
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.54545885
• LogD (pH = 7.4): 2.005951
• Log P: 2.2712097
• Molar Refractivity: 84.5137 cm^3
• Polarizability: 32.944695 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.13
• LOG S: -1.34
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 6