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

• ChemBase ID: 478624
• Molecular Formular: C20H19N5O3
• Molecular Mass: 377.39656
• Monoisotopic Mass: 377.14878949
• SMILES: c1(c2n(c3ccc(cc3)OC)ccn2)nnn(c1)CC(c1ccc(cc1)O)O
• Canonical SMILES: COc1ccc(cc1)n1ccnc1c1nnn(c1)CC(c1ccc(cc1)O)O
• InChI: InChI=1S/C20H19N5O3/c1-28-17-8-4-15(5-9-17)25-11-10-21-20(25)18-12-24(23-22-18)13-19(27)14-2-6-16(26)7-3-14/h2-12,19,26-27H,13H2,1H3
• InChIKey: DEUTZLPFHUDZQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.471306
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.7945118
• LogD (pH = 7.4): 2.8228426
• Log P: 2.8269167
• Molar Refractivity: 135.0156 cm^3
• Polarizability: 40.55805 Å^3
• Polar Surface Area: 98.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.21
• LOG S: -3.26
• Polar Surface Area: 98.22 Å^2
• Rotatable Bonds: 6