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

• ChemBase ID: 675592
• Molecular Formular: C20H24N4O4
• Molecular Mass: 384.42896
• Monoisotopic Mass: 384.17975527
• SMILES: c1(nc(nn1c1cc(C(=O)O)ccc1)C1CCOCC1)C(N1C(=O)CCC1)C
• Canonical SMILES: O=C1CCCN1C(c1nc(nn1c1cccc(c1)C(=O)O)C1CCOCC1)C
• InChI: InChI=1S/C20H24N4O4/c1-13(23-9-3-6-17(23)25)19-21-18(14-7-10-28-11-8-14)22-24(19)16-5-2-4-15(12-16)20(26)27/h2,4-5,12-14H,3,6-11H2,1H3,(H,26,27)
• InChIKey: RHBDOVWYXFUBRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(oxan-4-yl)-5-[1-(2-oxopyrrolidin-1-yl)ethyl]-1H-1,2,4-triazol-1-yl]benzoic acid
• IUPAC Traditional name: 3-[3-(oxan-4-yl)-5-[1-(2-oxopyrrolidin-1-yl)ethyl]-1,2,4-triazol-1-yl]benzoic acid
• Synonyms: 3-[5-[1-(2-oxopyrrolidin-1-yl)ethyl]-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-1-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.931376
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.25364637
• LogD (pH = 7.4): -1.3947346
• Log P: 1.8300767
• Molar Refractivity: 103.7552 cm^3
• Polarizability: 39.506546 Å^3
• Polar Surface Area: 97.55 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: 1.54
• LOG S: -3.32
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 5