N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,2-diphenylacetamide

• ChemBase ID: 826040
• Molecular Formular: C18H18N4O
• Molecular Mass: 306.36172
• Monoisotopic Mass: 306.14806122
• SMILES: n1c(n[nH]c1C)CNC(=O)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C(c1ccccc1)c1ccccc1)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H18N4O/c1-13-20-16(22-21-13)12-19-18(23)17(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,17H,12H2,1H3,(H,19,23)(H,20,21,22)
• InChIKey: KWSSAYFKRFRRFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,2-diphenylacetamide
• IUPAC Traditional name: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,2-diphenylacetamide
• Synonyms: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,2-diphenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.045214
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8248951
• LogD (pH = 7.4): 2.8159037
• Log P: 2.8253524
• Molar Refractivity: 90.1795 cm^3
• Polarizability: 33.93092 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.72
• LOG S: -2.9
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5