5-{4-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}pentan-1-ol

• ChemBase ID: 689852
• Molecular Formular: C16H18FN5O
• Molecular Mass: 315.3454232
• Monoisotopic Mass: 315.14953844
• SMILES: c1(nnn(c1)CCCCCO)c1c(n2nccc2)ccc(c1)F
• Canonical SMILES: OCCCCCn1nnc(c1)c1cc(F)ccc1n1cccn1
• InChI: InChI=1S/C16H18FN5O/c17-13-5-6-16(22-9-4-7-18-22)14(11-13)15-12-21(20-19-15)8-2-1-3-10-23/h4-7,9,11-12,23H,1-3,8,10H2
• InChIKey: HZDNTAXVVJJSQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}pentan-1-ol
• IUPAC Traditional name: 5-{4-[5-fluoro-2-(pyrazol-1-yl)phenyl]-1,2,3-triazol-1-yl}pentan-1-ol
• Synonyms: 5-{4-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}pentan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.843908
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.613558
• LogD (pH = 7.4): 2.6136146
• Log P: 2.6136153
• Molar Refractivity: 97.064 cm^3
• Polarizability: 33.692684 Å^3
• Polar Surface Area: 68.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.61
• LOG S: -2.88
• Polar Surface Area: 68.76 Å^2
• Rotatable Bonds: 7