2-fluoro-4-{[1-(3-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}phenol

• ChemBase ID: 678881
• Molecular Formular: C18H19FN4O
• Molecular Mass: 326.3680632
• Monoisotopic Mass: 326.15428947
• SMILES: n1(nc(nc1Cc1cc(c(cc1)O)F)C(C)C)c1c(cncc1)C
• Canonical SMILES: CC(c1nn(c(n1)Cc1ccc(c(c1)F)O)c1ccncc1C)C
• InChI: InChI=1S/C18H19FN4O/c1-11(2)18-21-17(9-13-4-5-16(24)14(19)8-13)23(22-18)15-6-7-20-10-12(15)3/h4-8,10-11,24H,9H2,1-3H3
• InChIKey: QNKLMLHONCQWCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-{[1-(3-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}phenol
• IUPAC Traditional name: 2-fluoro-4-{[5-isopropyl-2-(3-methylpyridin-4-yl)-1,2,4-triazol-3-yl]methyl}phenol
• Synonyms: 2-fluoro-4-{[3-isopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.462993
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.174145
• LogD (pH = 7.4): 3.6506405
• Log P: 3.80782
• Molar Refractivity: 91.6638 cm^3
• Polarizability: 34.445328 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.41
• LOG S: -3.91
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 4