2-{1-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-1H-1,2,3-triazol-4-yl}benzoic acid

• ChemBase ID: 499927
• Molecular Formular: C17H18N4O2S
• Molecular Mass: 342.41542
• Monoisotopic Mass: 342.11504684
• SMILES: c1(nc(c(s1)C)C)C(n1nnc(c1)c1c(C(=O)O)cccc1)CC
• Canonical SMILES: CCC(c1sc(c(n1)C)C)n1nnc(c1)c1ccccc1C(=O)O
• InChI: InChI=1S/C17H18N4O2S/c1-4-15(16-18-10(2)11(3)24-16)21-9-14(19-20-21)12-7-5-6-8-13(12)17(22)23/h5-9,15H,4H2,1-3H3,(H,22,23)
• InChIKey: NMUSUBANXDTNSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-1H-1,2,3-triazol-4-yl}benzoic acid
• IUPAC Traditional name: 2-{1-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-1,2,3-triazol-4-yl}benzoic acid
• Synonyms: 2-{1-[1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1H-1,2,3-triazol-4-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5071225
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8520778
• LogD (pH = 7.4): 0.6098765
• Log P: 3.5281231
• Molar Refractivity: 103.1525 cm^3
• Polarizability: 35.881287 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.21
• LOG S: -4.44
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 5