3-{1-[(1-benzyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazol-4-yl}phenol

• ChemBase ID: 365198
• Molecular Formular: C19H17N5O
• Molecular Mass: 331.37118
• Monoisotopic Mass: 331.14331019
• SMILES: n1nc(cn1Cc1cn(nc1)Cc1ccccc1)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)c1nnn(c1)Cc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C19H17N5O/c25-18-8-4-7-17(9-18)19-14-24(22-21-19)13-16-10-20-23(12-16)11-15-5-2-1-3-6-15/h1-10,12,14,25H,11,13H2
• InChIKey: KTQPAXCXDOYXMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(1-benzyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazol-4-yl}phenol
• IUPAC Traditional name: 3-{1-[(1-benzylpyrazol-4-yl)methyl]-1,2,3-triazol-4-yl}phenol
• Synonyms: 3-{1-[(1-benzyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazol-4-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.517882
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6264362
• LogD (pH = 7.4): 3.6232686
• Log P: 3.6265466
• Molar Refractivity: 118.1921 cm^3
• Polarizability: 37.343613 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: 1.96
• LOG S: -2.71
• Polar Surface Area: 68.76 Å^2
• Rotatable Bonds: 5