{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}(propan-2-yl)amine

• ChemBase ID: 624309
• Molecular Formular: C18H19FN4
• Molecular Mass: 310.3686632
• Monoisotopic Mass: 310.15937485
• SMILES: c1(c(nc([nH]1)CNC(C)C)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: CC(NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1)C
• InChI: InChI=1S/C18H19FN4/c1-12(2)21-11-16-22-17(13-6-5-7-14(19)10-13)18(23-16)15-8-3-4-9-20-15/h3-10,12,21H,11H2,1-2H3,(H,22,23)
• InChIKey: NNCKWYBCACHTEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}(propan-2-yl)amine
• IUPAC Traditional name: {[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}(isopropyl)amine
• Synonyms: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}propan-2-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.61
• LOG S: -3.54
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2

JChem

• Molar Refractivity: 88.2206 cm^3
• Polarizability: 36.738255 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.927088
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.427762
• LogD (pH = 7.4): 2.1319783
• Log P: 3.170856