3-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]pentan-3-ol

• ChemBase ID: 703327
• Molecular Formular: C15H21N3O
• Molecular Mass: 259.34674
• Monoisotopic Mass: 259.16846231
• SMILES: n1c([nH]nc1CCc1ccccc1)C(O)(CC)CC
• Canonical SMILES: CCC(c1[nH]nc(n1)CCc1ccccc1)(CC)O
• InChI: InChI=1S/C15H21N3O/c1-3-15(19,4-2)14-16-13(17-18-14)11-10-12-8-6-5-7-9-12/h5-9,19H,3-4,10-11H2,1-2H3,(H,16,17,18)
• InChIKey: WXQCEUOIHOPSFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3821707
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5558176
• LogD (pH = 7.4): 3.2638404
• Log P: 3.5613358
• Molar Refractivity: 77.2649 cm^3
• Polarizability: 29.197393 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.66
• LOG S: -3.37
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6