3-{4-[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-1H-1,2,3-triazol-1-yl}propane-1,2-diol

• ChemBase ID: 415198
• Molecular Formular: C18H16FN5O2
• Molecular Mass: 353.3503432
• Monoisotopic Mass: 353.128803
• SMILES: c1(c2nnn(c2)CC(O)CO)c(nc2n1cccc2)c1ccc(cc1)F
• Canonical SMILES: OCC(Cn1nnc(c1)c1c(nc2n1cccc2)c1ccc(cc1)F)O
• InChI: InChI=1S/C18H16FN5O2/c19-13-6-4-12(5-7-13)17-18(24-8-2-1-3-16(24)20-17)15-10-23(22-21-15)9-14(26)11-25/h1-8,10,14,25-26H,9,11H2
• InChIKey: NCSKXWRKTNTEFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-1H-1,2,3-triazol-1-yl}propane-1,2-diol
• IUPAC Traditional name: 3-{4-[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-1,2,3-triazol-1-yl}propane-1,2-diol
• Synonyms: 3-{4-[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-1H-1,2,3-triazol-1-yl}propane-1,2-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.857012
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5835044
• LogD (pH = 7.4): 1.6145397
• Log P: 1.6149511
• Molar Refractivity: 105.0739 cm^3
• Polarizability: 37.451885 Å^3
• Polar Surface Area: 88.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.43
• LOG S: -2.14
• Polar Surface Area: 88.47 Å^2
• Rotatable Bonds: 5