4-{3-[(4-methoxyphenyl)methyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl}benzoic acid

• ChemBase ID: 652182
• Molecular Formular: C17H15N3O4
• Molecular Mass: 325.3187
• Monoisotopic Mass: 325.10625598
• SMILES: n1(c(n[nH]c1=O)Cc1ccc(cc1)OC)c1ccc(C(=O)O)cc1
• Canonical SMILES: COc1ccc(cc1)Cc1n[nH]c(=O)n1c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H15N3O4/c1-24-14-8-2-11(3-9-14)10-15-18-19-17(23)20(15)13-6-4-12(5-7-13)16(21)22/h2-9H,10H2,1H3,(H,19,23)(H,21,22)
• InChIKey: DAILLGUTUQSSCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(4-methoxyphenyl)methyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl}benzoic acid
• IUPAC Traditional name: 4-{3-[(4-methoxyphenyl)methyl]-5-oxo-1H-1,2,4-triazol-4-yl}benzoic acid
• Synonyms: 4-[3-(4-methoxybenzyl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0383487
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1832985
• LogD (pH = 7.4): -0.48299217
• Log P: 2.6560276
• Molar Refractivity: 86.2812 cm^3
• Polarizability: 32.654564 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.26
• LOG S: -4.35
• Polar Surface Area: 97.21 Å^2
• Rotatable Bonds: 5