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

• ChemBase ID: 646891
• Molecular Formular: C13H18N4O4
• Molecular Mass: 294.30642
• Monoisotopic Mass: 294.13280508
• SMILES: n1c(n(nc1C1CCOCC1)CC(=O)O)C1CC(=O)NC1
• Canonical SMILES: O=C1NCC(C1)c1nc(nn1CC(=O)O)C1CCOCC1
• InChI: InChI=1S/C13H18N4O4/c18-10-5-9(6-14-10)13-15-12(8-1-3-21-4-2-8)16-17(13)7-11(19)20/h8-9H,1-7H2,(H,14,18)(H,19,20)
• InChIKey: UFCACLHPRKGVRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5896392
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.6547818
• LogD (pH = 7.4): -4.1306467
• Log P: -0.74253905
• Molar Refractivity: 83.736 cm^3
• Polarizability: 27.564062 Å^3
• Polar Surface Area: 106.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -2.39
• LOG S: -0.62
• Polar Surface Area: 106.34 Å^2
• Rotatable Bonds: 4