3-{4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-1H-1,2,3-triazol-1-yl}propane-1,2-diol

• ChemBase ID: 356428
• Molecular Formular: C14H17N3O3S
• Molecular Mass: 307.36808
• Monoisotopic Mass: 307.09906242
• SMILES: c1(nnn(c1)CC(O)CO)c1sc(C#CC(O)(C)C)cc1
• Canonical SMILES: OCC(Cn1nnc(c1)c1ccc(s1)C#CC(O)(C)C)O
• InChI: InChI=1S/C14H17N3O3S/c1-14(2,20)6-5-11-3-4-13(21-11)12-8-17(16-15-12)7-10(19)9-18/h3-4,8,10,18-20H,7,9H2,1-2H3
• InChIKey: YDNVCVRPVWGDFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-1H-1,2,3-triazol-1-yl}propane-1,2-diol
• IUPAC Traditional name: 3-{4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-1,2,3-triazol-1-yl}propane-1,2-diol
• Synonyms: 3-{4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-thienyl]-1H-1,2,3-triazol-1-yl}propane-1,2-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.437549
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0461016
• LogD (pH = 7.4): 1.0461017
• Log P: 1.0461022
• Molar Refractivity: 88.5162 cm^3
• Polarizability: 31.325125 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.75
• LOG S: -2.08
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 6