5-[3-(oxolan-3-yl)-1-phenyl-1H-1,2,4-triazol-5-yl]-1H-imidazole-4-carboxylic acid

• ChemBase ID: 407287
• Molecular Formular: C16H15N5O3
• Molecular Mass: 325.322
• Monoisotopic Mass: 325.11748937
• SMILES: c1(c2c(nc[nH]2)C(=O)O)nc(nn1c1ccccc1)C1COCC1
• Canonical SMILES: OC(=O)c1nc[nH]c1c1nc(nn1c1ccccc1)C1COCC1
• InChI: InChI=1S/C16H15N5O3/c22-16(23)13-12(17-9-18-13)15-19-14(10-6-7-24-8-10)20-21(15)11-4-2-1-3-5-11/h1-5,9-10H,6-8H2,(H,17,18)(H,22,23)
• InChIKey: OTJDKKUKMKYSPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.8976814
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.7059395
• LogD (pH = 7.4): -1.9117398
• Log P: 0.52879864
• Molar Refractivity: 97.032 cm^3
• Polarizability: 33.22601 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: 2.42
• LOG S: -3.64
• Polar Surface Area: 105.92 Å^2
• Rotatable Bonds: 4