1-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-methylpiperazine

• ChemBase ID: 601368
• Molecular Formular: C15H18ClN5O
• Molecular Mass: 319.78932
• Monoisotopic Mass: 319.1199879
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C15H18ClN5O/c1-19-6-8-20(9-7-19)15(22)14-11-21(18-17-14)10-12-4-2-3-5-13(12)16/h2-5,11H,6-10H2,1H3
• InChIKey: KATUDESJAFHCHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-methylpiperazine
• IUPAC Traditional name: 1-{1-[(2-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-4-methylpiperazine
• Synonyms: 1-{[1-(2-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.73069525
• LogD (pH = 7.4): 1.8131939
• Log P: 1.8797102
• Molar Refractivity: 97.2857 cm^3
• Polarizability: 32.367176 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.6
• LOG S: -1.5
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3