3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propan-1-one

• ChemBase ID: 525035
• Molecular Formular: C17H16ClN5O2
• Molecular Mass: 357.79424
• Monoisotopic Mass: 357.09925246
• SMILES: c12c(noc1CCN(C2)C(=O)CCc1nc(n[nH]1)Cl)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccccc1)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C17H16ClN5O2/c18-17-19-14(20-21-17)6-7-15(24)23-9-8-13-12(10-23)16(22-25-13)11-4-2-1-3-5-11/h1-5H,6-10H2,(H,19,20,21)
• InChIKey: HBCHFLCEPRVMCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propan-1-one
• IUPAC Traditional name: 3-(5-chloro-2H-1,2,4-triazol-3-yl)-1-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propan-1-one
• Synonyms: 5-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-3-phenyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.375558
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9405153
• LogD (pH = 7.4): 1.8985293
• Log P: 1.9410799
• Molar Refractivity: 95.484 cm^3
• Polarizability: 36.34148 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.7
• LOG S: -3.26
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 4