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

• ChemBase ID: 736973
• Molecular Formular: C19H16FN5O
• Molecular Mass: 349.3616432
• Monoisotopic Mass: 349.13388838
• SMILES: c1(nnn(c1)Cc1ccc(cc1)CO)c1c(n2nccc2)ccc(c1)F
• Canonical SMILES: OCc1ccc(cc1)Cn1nnc(c1)c1cc(F)ccc1n1cccn1
• InChI: InChI=1S/C19H16FN5O/c20-16-6-7-19(25-9-1-8-21-25)17(10-16)18-12-24(23-22-18)11-14-2-4-15(13-26)5-3-14/h1-10,12,26H,11,13H2
• InChIKey: DVQYCBABEFPNCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.021641
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2388923
• LogD (pH = 7.4): 3.2389488
• Log P: 3.2389495
• Molar Refractivity: 108.0892 cm^3
• Polarizability: 37.751877 Å^3
• Polar Surface Area: 68.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.08
• LOG S: -3.52
• Polar Surface Area: 68.76 Å^2
• Rotatable Bonds: 5