1-[1-(diphenylmethyl)-1H-1,2,3-triazole-4-carbonyl]-3-methylpiperazine

• ChemBase ID: 831160
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: c1(nnn(c1)C(c1ccccc1)c1ccccc1)C(=O)N1CC(NCC1)C
• Canonical SMILES: CC1NCCN(C1)C(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H23N5O/c1-16-14-25(13-12-22-16)21(27)19-15-26(24-23-19)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,15-16,20,22H,12-14H2,1H3
• InChIKey: NOJIEAFZYPFNIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.74339926
• LogD (pH = 7.4): 2.4690464
• Log P: 3.0934327
• Molar Refractivity: 115.8878 cm^3
• Polarizability: 40.048946 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.25
• LOG S: -2.9
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4