4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one

• ChemBase ID: 864954
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: N1(C(=O)CN(C(=O)CCc2nc([nH]n2)C)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C17H21N5O2/c1-12-3-5-14(6-4-12)22-10-9-21(11-17(22)24)16(23)8-7-15-18-13(2)19-20-15/h3-6H,7-11H2,1-2H3,(H,18,19,20)
• InChIKey: SBIJDEZPLDCFRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one
• IUPAC Traditional name: 4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one
• Synonyms: 1-(4-methylphenyl)-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.131255
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0125707
• LogD (pH = 7.4): 1.0055956
• Log P: 1.0133673
• Molar Refractivity: 91.0435 cm^3
• Polarizability: 33.96778 Å^3
• Polar Surface Area: 82.19 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: 0.53
• LOG S: -2.04
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4