3-phenyl-1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)piperazine

• ChemBase ID: 352708
• Molecular Formular: C19H19N5O
• Molecular Mass: 333.38706
• Monoisotopic Mass: 333.15896025
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1CC(NCC1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C19H19N5O/c25-19(18-14-24(22-21-18)16-9-5-2-6-10-16)23-12-11-20-17(13-23)15-7-3-1-4-8-15/h1-10,14,17,20H,11-13H2
• InChIKey: ZCDIWJYQXWDUJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)piperazine
• IUPAC Traditional name: 3-phenyl-1-(1-phenyl-1,2,3-triazole-4-carbonyl)piperazine
• Synonyms: 3-phenyl-1-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.90414685
• LogD (pH = 7.4): 2.3940072
• Log P: 2.610343
• Molar Refractivity: 96.3147 cm^3
• Polarizability: 37.127357 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.06
• LOG S: -2.54
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3