2-(3-cyclobutyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)benzoic acid

• ChemBase ID: 741867
• Molecular Formular: C13H13N3O3
• Molecular Mass: 259.26062
• Monoisotopic Mass: 259.09569129
• SMILES: n1(c(n[nH]c1=O)C1CCC1)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1n1c(=O)[nH]nc1C1CCC1
• InChI: InChI=1S/C13H13N3O3/c17-12(18)9-6-1-2-7-10(9)16-11(8-4-3-5-8)14-15-13(16)19/h1-2,6-8H,3-5H2,(H,15,19)(H,17,18)
• InChIKey: FEEOVXIYUKWKPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-cyclobutyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)benzoic acid
• IUPAC Traditional name: 2-(3-cyclobutyl-5-oxo-1H-1,2,4-triazol-4-yl)benzoic acid
• Synonyms: 2-(3-cyclobutyl-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.366905
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.08450825
• LogD (pH = 7.4): -1.2096657
• Log P: 2.203724
• Molar Refractivity: 67.0963 cm^3
• Polarizability: 25.367418 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.54
• LOG S: -3.26
• Polar Surface Area: 87.98 Å^2
• Rotatable Bonds: 3