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

• ChemBase ID: 769296
• Molecular Formular: C13H15N5O3
• Molecular Mass: 289.2899
• Monoisotopic Mass: 289.11748937
• SMILES: n1c(n(nc1C1CCOCC1)CC(=O)O)c1nccnc1
• Canonical SMILES: OC(=O)Cn1nc(nc1c1cnccn1)C1CCOCC1
• InChI: InChI=1S/C13H15N5O3/c19-11(20)8-18-13(10-7-14-3-4-15-10)16-12(17-18)9-1-5-21-6-2-9/h3-4,7,9H,1-2,5-6,8H2,(H,19,20)
• InChIKey: YNKRKULNLIHURM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4313715
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.0726757
• LogD (pH = 7.4): -3.4520323
• Log P: -0.012973241
• Molar Refractivity: 94.011 cm^3
• Polarizability: 28.120235 Å^3
• Polar Surface Area: 103.02 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: -0.04
• LOG S: -2.19
• Polar Surface Area: 103.02 Å^2
• Rotatable Bonds: 4