2-(1-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-1H-1,2,3-triazol-4-yl)benzoic acid

• ChemBase ID: 559474
• Molecular Formular: C17H18N4O3
• Molecular Mass: 326.34982
• Monoisotopic Mass: 326.13789046
• SMILES: c1(nnn(c1)Cc1cc(no1)CC(C)C)c1c(C(=O)O)cccc1
• Canonical SMILES: CC(Cc1noc(c1)Cn1nnc(c1)c1ccccc1C(=O)O)C
• InChI: InChI=1S/C17H18N4O3/c1-11(2)7-12-8-13(24-19-12)9-21-10-16(18-20-21)14-5-3-4-6-15(14)17(22)23/h3-6,8,10-11H,7,9H2,1-2H3,(H,22,23)
• InChIKey: QDNDWBFBANPYPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-1H-1,2,3-triazol-4-yl)benzoic acid
• IUPAC Traditional name: 2-(1-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-1,2,3-triazol-4-yl)benzoic acid
• Synonyms: 2-{1-[(3-isobutylisoxazol-5-yl)methyl]-1H-1,2,3-triazol-4-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2993324
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0969803
• LogD (pH = 7.4): -0.14348812
• Log P: 3.283402
• Molar Refractivity: 99.6389 cm^3
• Polarizability: 34.176373 Å^3
• Polar Surface Area: 94.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.9
• LOG S: -3.2
• Polar Surface Area: 94.04 Å^2
• Rotatable Bonds: 6