N-[phenyl(pyridin-4-yl)methyl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide

• ChemBase ID: 405618
• Molecular Formular: C21H18N6O
• Molecular Mass: 370.40722
• Monoisotopic Mass: 370.15420923
• SMILES: n1(nnnc1)c1ccc(CC(=O)NC(c2ccncc2)c2ccccc2)cc1
• Canonical SMILES: O=C(NC(c1ccncc1)c1ccccc1)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C21H18N6O/c28-20(14-16-6-8-19(9-7-16)27-15-23-25-26-27)24-21(17-4-2-1-3-5-17)18-10-12-22-13-11-18/h1-13,15,21H,14H2,(H,24,28)
• InChIKey: FBERUMCNCJYCRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[phenyl(pyridin-4-yl)methyl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• IUPAC Traditional name: N-[phenyl(pyridin-4-yl)methyl]-2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• Synonyms: N-[phenyl(pyridin-4-yl)methyl]-2-[4-(1H-tetrazol-1-yl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.801457
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2499082
• LogD (pH = 7.4): 2.3546286
• Log P: 2.3561928
• Molar Refractivity: 107.7579 cm^3
• Polarizability: 40.670567 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.51
• LOG S: -1.89
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 6