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

• ChemBase ID: 569745
• Molecular Formular: C17H17N5O2S
• Molecular Mass: 355.41418
• Monoisotopic Mass: 355.11029581
• SMILES: c12c(noc1CCN(C2)C(=O)CSc1nc(n[nH]1)C)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccccc1)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C17H17N5O2S/c1-11-18-17(20-19-11)25-10-15(23)22-8-7-14-13(9-22)16(21-24-14)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3,(H,18,19,20)
• InChIKey: WCUHUSLANQILIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}ethan-1-one
• IUPAC Traditional name: 2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]-1-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}ethanone
• Synonyms: 5-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-3-phenyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.308697
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2929435
• LogD (pH = 7.4): 2.2445827
• Log P: 2.2936118
• Molar Refractivity: 97.7402 cm^3
• Polarizability: 37.30472 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: 1.61
• LOG S: -3.17
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 4