1-[1-(1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]ethan-1-ol

• ChemBase ID: 640651
• Molecular Formular: C19H24N6O
• Molecular Mass: 352.43346
• Monoisotopic Mass: 352.20115942
• SMILES: n1nc(cn1C1CCN(CC1)Cc1ccc(n2nccc2)cc1)C(O)C
• Canonical SMILES: CC(c1nnn(c1)C1CCN(CC1)Cc1ccc(cc1)n1cccn1)O
• InChI: InChI=1S/C19H24N6O/c1-15(26)19-14-25(22-21-19)18-7-11-23(12-8-18)13-16-3-5-17(6-4-16)24-10-2-9-20-24/h2-6,9-10,14-15,18,26H,7-8,11-13H2,1H3
• InChIKey: GSZHVKTYYHXOKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]ethan-1-ol
• IUPAC Traditional name: 1-[1-(1-{[4-(pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)-1,2,3-triazol-4-yl]ethanol
• Synonyms: 1-(1-{1-[4-(1H-pyrazol-1-yl)benzyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.816684
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2765946
• LogD (pH = 7.4): 0.43235746
• Log P: 1.7402141
• Molar Refractivity: 112.5314 cm^3
• Polarizability: 38.990017 Å^3
• Polar Surface Area: 72.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.64
• LOG S: -1.31
• Polar Surface Area: 72.0 Å^2
• Rotatable Bonds: 5