2-methyl-4-{5-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]furan-2-yl}but-3-yn-2-ol

• ChemBase ID: 324871
• Molecular Formular: C19H19N3O2
• Molecular Mass: 321.37306
• Monoisotopic Mass: 321.14772686
• SMILES: c1(nc(n[nH]1)CCc1ccccc1)c1oc(C#CC(O)(C)C)cc1
• Canonical SMILES: CC(C#Cc1ccc(o1)c1[nH]nc(n1)CCc1ccccc1)(O)C
• InChI: InChI=1S/C19H19N3O2/c1-19(2,23)13-12-15-9-10-16(24-15)18-20-17(21-22-18)11-8-14-6-4-3-5-7-14/h3-7,9-10,23H,8,11H2,1-2H3,(H,20,21,22)
• InChIKey: HWWLKGHVUIOQOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-{5-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]furan-2-yl}but-3-yn-2-ol
• IUPAC Traditional name: 2-methyl-4-{5-[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]furan-2-yl}but-3-yn-2-ol
• Synonyms: 2-methyl-4-{5-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-2-furyl}but-3-yn-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.177101
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5534537
• LogD (pH = 7.4): 3.4892852
• Log P: 3.5543468
• Molar Refractivity: 101.7416 cm^3
• Polarizability: 35.244892 Å^3
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.94
• LOG S: -4.05
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 6