2-[3-(oxolan-3-yl)-5-{pyrazolo[1,5-a]pyrimidin-2-yl}-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase ID: 568407
• Molecular Formular: C14H14N6O3
• Molecular Mass: 314.29936
• Monoisotopic Mass: 314.11273834
• SMILES: c1(c2nn3c(c2)nccc3)nc(nn1CC(=O)O)C1COCC1
• Canonical SMILES: OC(=O)Cn1nc(nc1c1nn2c(c1)nccc2)C1COCC1
• InChI: InChI=1S/C14H14N6O3/c21-12(22)7-20-14(16-13(18-20)9-2-5-23-8-9)10-6-11-15-3-1-4-19(11)17-10/h1,3-4,6,9H,2,5,7-8H2,(H,21,22)
• InChIKey: FYZJSNHJULOIHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(oxolan-3-yl)-5-{pyrazolo[1,5-a]pyrimidin-2-yl}-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC Traditional name: [3-(oxolan-3-yl)-5-{pyrazolo[1,5-a]pyrimidin-2-yl}-1,2,4-triazol-1-yl]acetic acid
• Synonyms: [5-pyrazolo[1,5-a]pyrimidin-2-yl-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.461012
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.0797062
• LogD (pH = 7.4): -2.4784114
• Log P: 0.9517983
• Molar Refractivity: 111.2854 cm^3
• Polarizability: 30.147646 Å^3
• Polar Surface Area: 107.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.66
• LOG S: -1.84
• Polar Surface Area: 107.43 Å^2
• Rotatable Bonds: 4