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

• ChemBase ID: 834351
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: n1c(n(nc1C1CCOCC1)c1cc(C(=O)O)ccc1)C1COCC1
• Canonical SMILES: OC(=O)c1cccc(c1)n1nc(nc1C1COCC1)C1CCOCC1
• InChI: InChI=1S/C18H21N3O4/c22-18(23)13-2-1-3-15(10-13)21-17(14-6-9-25-11-14)19-16(20-21)12-4-7-24-8-5-12/h1-3,10,12,14H,4-9,11H2,(H,22,23)
• InChIKey: TUNRYRGAFLKRNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9348788
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.3752656
• LogD (pH = 7.4): -1.2733406
• Log P: 1.9510427
• Molar Refractivity: 92.6615 cm^3
• Polarizability: 35.225033 Å^3
• Polar Surface Area: 86.47 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: 1.44
• LOG S: -2.93
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 4