3-{1-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-1H-1,2,3-triazol-4-yl}phenol

• ChemBase ID: 634441
• Molecular Formular: C16H17N3O2S
• Molecular Mass: 315.39008
• Monoisotopic Mass: 315.1041478
• SMILES: n1nc(cn1CC(Cc1cscc1)CO)c1cc(O)ccc1
• Canonical SMILES: OCC(Cn1nnc(c1)c1cccc(c1)O)Cc1cscc1
• InChI: InChI=1S/C16H17N3O2S/c20-10-13(6-12-4-5-22-11-12)8-19-9-16(17-18-19)14-2-1-3-15(21)7-14/h1-5,7,9,11,13,20-21H,6,8,10H2
• InChIKey: OZPRVHDZSXMLNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-1H-1,2,3-triazol-4-yl}phenol
• IUPAC Traditional name: 3-{1-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-1,2,3-triazol-4-yl}phenol
• Synonyms: 3-{1-[3-hydroxy-2-(3-thienylmethyl)propyl]-1H-1,2,3-triazol-4-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.518002
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.957694
• LogD (pH = 7.4): 2.95446
• Log P: 2.9577363
• Molar Refractivity: 97.4394 cm^3
• Polarizability: 33.881397 Å^3
• Polar Surface Area: 71.17 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: 1.94
• LOG S: -2.58
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 6