3-({[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}amino)butan-1-ol

• ChemBase ID: 857127
• Molecular Formular: C19H21FN4O
• Molecular Mass: 340.3946432
• Monoisotopic Mass: 340.16993953
• SMILES: c1(c(nc([nH]1)CNC(CCO)C)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: OCCC(NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1)C
• InChI: InChI=1S/C19H21FN4O/c1-13(8-10-25)22-12-17-23-18(14-5-4-6-15(20)11-14)19(24-17)16-7-2-3-9-21-16/h2-7,9,11,13,22,25H,8,10,12H2,1H3,(H,23,24)
• InChIKey: VEVMTTBFDUDJBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}amino)butan-1-ol
• IUPAC Traditional name: 3-({[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}amino)butan-1-ol
• Synonyms: 3-({[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}amino)butan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.926375
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.29827645
• LogD (pH = 7.4): 1.4414004
• Log P: 2.1839058
• Molar Refractivity: 94.6297 cm^3
• Polarizability: 39.167664 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.67
• LOG S: -2.95
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 7