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

• ChemBase ID: 553909
• Molecular Formular: C16H15N5O3
• Molecular Mass: 325.322
• Monoisotopic Mass: 325.11748937
• SMILES: c1(nc(nn1c1cc(C(=O)O)ccc1)C1COCC1)c1ncc[nH]1
• Canonical SMILES: OC(=O)c1cccc(c1)n1nc(nc1c1ncc[nH]1)C1COCC1
• InChI: InChI=1S/C16H15N5O3/c22-16(23)10-2-1-3-12(8-10)21-15(14-17-5-6-18-14)19-13(20-21)11-4-7-24-9-11/h1-3,5-6,8,11H,4,7,9H2,(H,17,18)(H,22,23)
• InChIKey: AXTYJZWEEAMKIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8595786
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.16804588
• LogD (pH = 7.4): -1.4526843
• Log P: 0.8013979
• Molar Refractivity: 107.4919 cm^3
• Polarizability: 32.55833 Å^3
• Polar Surface Area: 105.92 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: 1.81
• LOG S: -3.12
• Polar Surface Area: 105.92 Å^2
• Rotatable Bonds: 4