3-{4-[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]-1H-1,2,3-triazol-1-yl}propane-1,2-diol

• ChemBase ID: 394759
• Molecular Formular: C15H16N4O3S
• Molecular Mass: 332.37754
• Monoisotopic Mass: 332.09431139
• SMILES: c1(c2sc(nc2)c2c(OC)cccc2)nnn(c1)CC(O)CO
• Canonical SMILES: OCC(Cn1nnc(c1)c1cnc(s1)c1ccccc1OC)O
• InChI: InChI=1S/C15H16N4O3S/c1-22-13-5-3-2-4-11(13)15-16-6-14(23-15)12-8-19(18-17-12)7-10(21)9-20/h2-6,8,10,20-21H,7,9H2,1H3
• InChIKey: JCQRSHWELSMRMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]-1H-1,2,3-triazol-1-yl}propane-1,2-diol
• IUPAC Traditional name: 3-{4-[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]-1,2,3-triazol-1-yl}propane-1,2-diol
• Synonyms: 3-{4-[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]-1H-1,2,3-triazol-1-yl}propane-1,2-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.856322
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2554393
• LogD (pH = 7.4): 1.2554661
• Log P: 1.2554666
• Molar Refractivity: 106.8947 cm^3
• Polarizability: 34.50678 Å^3
• Polar Surface Area: 93.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.87
• LOG S: -2.37
• Polar Surface Area: 93.29 Å^2
• Rotatable Bonds: 6