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

• ChemBase ID: 679279
• Molecular Formular: C15H15N5O3
• Molecular Mass: 313.3113
• Monoisotopic Mass: 313.11748937
• SMILES: c1(c2nc3n(c2)cccc3)nc(nn1CC(=O)O)C1COCC1
• Canonical SMILES: OC(=O)Cn1nc(nc1c1nc2n(c1)cccc2)C1CCOC1
• InChI: InChI=1S/C15H15N5O3/c21-13(22)8-20-15(17-14(18-20)10-4-6-23-9-10)11-7-19-5-2-1-3-12(19)16-11/h1-3,5,7,10H,4,6,8-9H2,(H,21,22)
• InChIKey: CHDANDKKCSPLGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5556388
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.63233465
• LogD (pH = 7.4): -2.134649
• Log P: -0.11843777
• Molar Refractivity: 103.4482 cm^3
• Polarizability: 30.99915 Å^3
• Polar Surface Area: 94.54 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: 0.79
• LOG S: -1.76
• Polar Surface Area: 94.54 Å^2
• Rotatable Bonds: 4