N-[(1-benzyl-1H-imidazol-2-yl)methyl]-N-methyl-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 721772
• Molecular Formular: C21H20N6O
• Molecular Mass: 372.4231
• Monoisotopic Mass: 372.16985929
• SMILES: c1(n(ccn1)Cc1ccccc1)CN(C(=O)c1cc(n2cnnc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)n1cnnc1)Cc1nccn1Cc1ccccc1
• InChI: InChI=1S/C21H20N6O/c1-25(14-20-22-10-11-26(20)13-17-6-3-2-4-7-17)21(28)18-8-5-9-19(12-18)27-15-23-24-16-27/h2-12,15-16H,13-14H2,1H3
• InChIKey: PGUACZGKMHOPJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-N-methyl-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-[(1-benzylimidazol-2-yl)methyl]-N-methyl-3-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-N-methyl-3-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1893628
• LogD (pH = 7.4): 1.6860793
• Log P: 1.7012697
• Molar Refractivity: 119.4981 cm^3
• Polarizability: 40.8093 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.17
• LOG S: -2.91
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6