N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 477669
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: n1c(n[nH]c1C)CNC(=O)CC1N(Cc2ccc(cc2)C)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)C)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H24N6O2/c1-12-3-5-14(6-4-12)11-24-8-7-19-18(26)15(24)9-17(25)20-10-16-21-13(2)22-23-16/h3-6,15H,7-11H2,1-2H3,(H,19,26)(H,20,25)(H,21,22,23)
• InChIKey: TZDOVLKVWPRHKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: 2-[1-(4-methylbenzyl)-3-oxo-2-piperazinyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.046384
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.4132794
• LogD (pH = 7.4): 0.54346555
• Log P: 0.6012574
• Molar Refractivity: 99.1501 cm^3
• Polarizability: 37.34159 Å^3
• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.78
• LOG S: -2.44
• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 6