8-fluoro-2-{1-[1-(1H-pyrazol-1-yl)propan-2-yl]-1H-imidazol-2-yl}quinoline

• ChemBase ID: 761342
• Molecular Formular: C18H16FN5
• Molecular Mass: 321.3515432
• Monoisotopic Mass: 321.13897376
• SMILES: c1(n(C(Cn2nccc2)C)ccn1)c1nc2c(F)cccc2cc1
• Canonical SMILES: Fc1cccc2c1nc(cc2)c1nccn1C(Cn1cccn1)C
• InChI: InChI=1S/C18H16FN5/c1-13(12-23-10-3-8-21-23)24-11-9-20-18(24)16-7-6-14-4-2-5-15(19)17(14)22-16/h2-11,13H,12H2,1H3
• InChIKey: FIJMASHIPPGIAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-{1-[1-(1H-pyrazol-1-yl)propan-2-yl]-1H-imidazol-2-yl}quinoline
• IUPAC Traditional name: 8-fluoro-2-{1-[1-(pyrazol-1-yl)propan-2-yl]imidazol-2-yl}quinoline
• Synonyms: 8-fluoro-2-{1-[1-methyl-2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-2-yl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4334807
• LogD (pH = 7.4): 3.4355583
• Log P: 3.435585
• Molar Refractivity: 110.188 cm^3
• Polarizability: 35.452152 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.49
• LOG S: -3.67
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 4