3-{1-[2-(1H-imidazol-1-yl)-1-phenylethyl]-1H-1,2,3-triazol-4-yl}phenol

• ChemBase ID: 514929
• Molecular Formular: C19H17N5O
• Molecular Mass: 331.37118
• Monoisotopic Mass: 331.14331019
• SMILES: n1(nnc(c1)c1cc(O)ccc1)C(Cn1cncc1)c1ccccc1
• Canonical SMILES: Oc1cccc(c1)c1nnn(c1)C(c1ccccc1)Cn1ccnc1
• InChI: InChI=1S/C19H17N5O/c25-17-8-4-7-16(11-17)18-12-24(22-21-18)19(13-23-10-9-20-14-23)15-5-2-1-3-6-15/h1-12,14,19,25H,13H2
• InChIKey: OOYAPKCGGAIMKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(1H-imidazol-1-yl)-1-phenylethyl]-1H-1,2,3-triazol-4-yl}phenol
• IUPAC Traditional name: 3-{1-[2-(imidazol-1-yl)-1-phenylethyl]-1,2,3-triazol-4-yl}phenol
• Synonyms: 3-{1-[2-(1H-imidazol-1-yl)-1-phenylethyl]-1H-1,2,3-triazol-4-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.518537
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.910045
• LogD (pH = 7.4): 3.3712492
• Log P: 3.4409075
• Molar Refractivity: 106.2868 cm^3
• Polarizability: 37.35024 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: 2.09
• LOG S: -2.82
• Polar Surface Area: 68.76 Å^2
• Rotatable Bonds: 5