3-methyl-4-[2-oxo-2-(3-phenylpiperazin-1-yl)ethyl]-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 647834
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: n1(c(=O)n(nc1C)c1ccccc1)CC(=O)N1CC(NCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCNC(C1)c1ccccc1)Cn1c(C)nn(c1=O)c1ccccc1
• InChI: InChI=1S/C21H23N5O2/c1-16-23-26(18-10-6-3-7-11-18)21(28)25(16)15-20(27)24-13-12-22-19(14-24)17-8-4-2-5-9-17/h2-11,19,22H,12-15H2,1H3
• InChIKey: UHBYLHASILMQRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-[2-oxo-2-(3-phenylpiperazin-1-yl)ethyl]-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-methyl-4-[2-oxo-2-(3-phenylpiperazin-1-yl)ethyl]-2-phenyl-1,2,4-triazol-3-one
• Synonyms: 5-methyl-4-[2-oxo-2-(3-phenyl-1-piperazinyl)ethyl]-2-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.157742
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.20500202
• LogD (pH = 7.4): 1.695426
• Log P: 1.9121568
• Molar Refractivity: 105.475 cm^3
• Polarizability: 40.822205 Å^3
• Polar Surface Area: 68.25 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: 2.35
• LOG S: -3.96
• Polar Surface Area: 72.16 Å^2
• Rotatable Bonds: 4