2-[1-(2-phenylethyl)-5-{[1,2,3,4]tetrazolo[1,5-a]pyridin-7-yl}-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase ID: 705494
• Molecular Formular: C17H16N8O
• Molecular Mass: 348.36194
• Monoisotopic Mass: 348.14470717
• SMILES: c1(nc(nn1CCc1ccccc1)CC(=O)N)c1cc2n(nnn2)cc1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1ccn2c(c1)nnn2)CCc1ccccc1
• InChI: InChI=1S/C17H16N8O/c18-14(26)11-15-19-17(13-7-9-24-16(10-13)20-22-23-24)25(21-15)8-6-12-4-2-1-3-5-12/h1-5,7,9-10H,6,8,11H2,(H2,18,26)
• InChIKey: WIWNTYXVRMSSRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-phenylethyl)-5-{[1,2,3,4]tetrazolo[1,5-a]pyridin-7-yl}-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC Traditional name: 2-[1-(2-phenylethyl)-5-{[1,2,3,4]tetrazolo[1,5-a]pyridin-7-yl}-1,2,4-triazol-3-yl]acetamide
• Synonyms: 2-[1-(2-phenylethyl)-5-tetrazolo[1,5-a]pyridin-7-yl-1H-1,2,4-triazol-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.584072
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.229364
• LogD (pH = 7.4): 2.229377
• Log P: 2.2293773
• Molar Refractivity: 129.4882 cm^3
• Polarizability: 35.7669 Å^3
• Polar Surface Area: 116.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.81
• LOG S: -2.43
• Polar Surface Area: 116.88 Å^2
• Rotatable Bonds: 6