4-[1-(2-phenylethyl)-5-(1H-1,2,3,4-tetrazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]benzamide

• ChemBase ID: 583065
• Molecular Formular: C19H18N8O
• Molecular Mass: 374.39922
• Monoisotopic Mass: 374.16035724
• SMILES: n1c(n(nc1c1ccc(C(=O)N)cc1)CCc1ccccc1)Cn1nnnc1
• Canonical SMILES: NC(=O)c1ccc(cc1)c1nn(c(n1)Cn1cnnn1)CCc1ccccc1
• InChI: InChI=1S/C19H18N8O/c20-18(28)15-6-8-16(9-7-15)19-22-17(12-26-13-21-24-25-26)27(23-19)11-10-14-4-2-1-3-5-14/h1-9,13H,10-12H2,(H2,20,28)
• InChIKey: FZFFEPPIFHYYDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2-phenylethyl)-5-(1H-1,2,3,4-tetrazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]benzamide
• IUPAC Traditional name: 4-[1-(2-phenylethyl)-5-(1,2,3,4-tetrazol-1-ylmethyl)-1,2,4-triazol-3-yl]benzamide
• Synonyms: 4-[1-(2-phenylethyl)-5-(1H-tetrazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.910013
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0122104
• LogD (pH = 7.4): 2.0122266
• Log P: 2.0122268
• Molar Refractivity: 139.4088 cm^3
• Polarizability: 38.912537 Å^3
• Polar Surface Area: 117.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.31
• LOG S: -3.9
• Polar Surface Area: 117.4 Å^2
• Rotatable Bonds: 7