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

• ChemBase ID: 529712
• Molecular Formular: C13H14N4O3
• Molecular Mass: 274.27526
• Monoisotopic Mass: 274.10659033
• SMILES: n1c(n(nc1c1ccncc1)CC(=O)O)C1COCC1
• Canonical SMILES: OC(=O)Cn1nc(nc1C1COCC1)c1ccncc1
• InChI: InChI=1S/C13H14N4O3/c18-11(19)7-17-13(10-3-6-20-8-10)15-12(16-17)9-1-4-14-5-2-9/h1-2,4-5,10H,3,6-8H2,(H,18,19)
• InChIKey: YYQRTONJSRJDPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.793248
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.345157
• LogD (pH = 7.4): -2.82464
• Log P: 0.15227295
• Molar Refractivity: 91.9107 cm^3
• Polarizability: 27.133394 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.02
• LOG S: -2.1
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 4