2-[3-(5-methylfuran-2-yl)-5-[(2-oxopyrrolidin-1-yl)methyl]-1H-1,2,4-triazol-1-yl]benzoic acid

• ChemBase ID: 447243
• Molecular Formular: C19H18N4O4
• Molecular Mass: 366.37062
• Monoisotopic Mass: 366.13280508
• SMILES: n1(c(nc(n1)c1oc(cc1)C)CN1C(=O)CCC1)c1c(C(=O)O)cccc1
• Canonical SMILES: Cc1ccc(o1)c1nc(n(n1)c1ccccc1C(=O)O)CN1CCCC1=O
• InChI: InChI=1S/C19H18N4O4/c1-12-8-9-15(27-12)18-20-16(11-22-10-4-7-17(22)24)23(21-18)14-6-3-2-5-13(14)19(25)26/h2-3,5-6,8-9H,4,7,10-11H2,1H3,(H,25,26)
• InChIKey: NFPXTDVQNGOXBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3466256
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.08413396
• LogD (pH = 7.4): -1.4055666
• Log P: 2.0567894
• Molar Refractivity: 108.8379 cm^3
• Polarizability: 37.48831 Å^3
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.48
• LOG S: -3.99
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 5