6-[(4-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-1H-1,2,3-triazol-1-yl)methyl]pyrimidin-4-ol

• ChemBase ID: 463048
• Molecular Formular: C17H17N5O2
• Molecular Mass: 323.34918
• Monoisotopic Mass: 323.13822481
• SMILES: c1(nnn(c1)Cc1cc(ncn1)O)c1c(OCC(=C)C)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1c1nnn(c1)Cc1ncnc(c1)O
• InChI: InChI=1S/C17H17N5O2/c1-12(2)10-24-16-6-4-3-5-14(16)15-9-22(21-20-15)8-13-7-17(23)19-11-18-13/h3-7,9,11H,1,8,10H2,2H3,(H,18,19,23)
• InChIKey: CDEKOUPSMKYBRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(4-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-1H-1,2,3-triazol-1-yl)methyl]pyrimidin-4-ol
• IUPAC Traditional name: 6-[(4-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-1,2,3-triazol-1-yl)methyl]pyrimidin-4-ol
• Synonyms: 6-[(4-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-1H-1,2,3-triazol-1-yl)methyl]pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.279446
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.043569
• LogD (pH = 7.4): 3.0435667
• Log P: 3.0435724
• Molar Refractivity: 101.0396 cm^3
• Polarizability: 35.186134 Å^3
• Polar Surface Area: 85.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.83
• LOG S: -2.27
• Polar Surface Area: 85.95 Å^2
• Rotatable Bonds: 6