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

• ChemBase ID: 828281
• Molecular Formular: C21H22N6
• Molecular Mass: 358.43958
• Monoisotopic Mass: 358.19059473
• SMILES: n1n(cc(n1)CN(Cc1n(ccn1)Cc1ccccc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1nccn1Cc1ccccc1)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C21H22N6/c1-25(15-19-16-27(24-23-19)20-10-6-3-7-11-20)17-21-22-12-13-26(21)14-18-8-4-2-5-9-18/h2-13,16H,14-15,17H2,1H3
• InChIKey: YNPVKXDHBAJYAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7803624
• LogD (pH = 7.4): 3.3115883
• Log P: 3.3283758
• Molar Refractivity: 107.2009 cm^3
• Polarizability: 41.362503 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.36
• LOG S: -3.67
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 7