2-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-4-(1H-pyrrol-1-yl)phenol

• ChemBase ID: 575639
• Molecular Formular: C20H18N4O
• Molecular Mass: 330.38312
• Monoisotopic Mass: 330.14806122
• SMILES: c1(nc(n[nH]1)CCc1ccccc1)c1cc(n2cccc2)ccc1O
• Canonical SMILES: Oc1ccc(cc1c1[nH]nc(n1)CCc1ccccc1)n1cccc1
• InChI: InChI=1S/C20H18N4O/c25-18-10-9-16(24-12-4-5-13-24)14-17(18)20-21-19(22-23-20)11-8-15-6-2-1-3-7-15/h1-7,9-10,12-14,25H,8,11H2,(H,21,22,23)
• InChIKey: OWMCYIQUCFSNQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-4-(1H-pyrrol-1-yl)phenol
• IUPAC Traditional name: 2-[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]-4-(pyrrol-1-yl)phenol
• Synonyms: 2-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-4-(1H-pyrrol-1-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.017127
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.057557
• LogD (pH = 7.4): 4.967795
• Log P: 5.058882
• Molar Refractivity: 119.7017 cm^3
• Polarizability: 38.261765 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.25
• LOG S: -4.66
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 5