N-[1-(4-methylphenyl)ethyl]-2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]acetamide

• ChemBase ID: 587439
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: c1(C(=O)N2CCN(CC(=O)NC(c3ccc(cc3)C)C)CC2)nc[nH]n1
• Canonical SMILES: O=C(NC(c1ccc(cc1)C)C)CN1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C18H24N6O2/c1-13-3-5-15(6-4-13)14(2)21-16(25)11-23-7-9-24(10-8-23)18(26)17-19-12-20-22-17/h3-6,12,14H,7-11H2,1-2H3,(H,21,25)(H,19,20,22)
• InChIKey: RPWBKEFLAJHBCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-methylphenyl)ethyl]-2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]acetamide
• IUPAC Traditional name: N-[1-(4-methylphenyl)ethyl]-2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]acetamide
• Synonyms: N-[1-(4-methylphenyl)ethyl]-2-[4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazin-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.226679
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7942245
• LogD (pH = 7.4): 0.92406476
• Log P: 0.9862755
• Molar Refractivity: 100.3784 cm^3
• Polarizability: 37.22226 Å^3
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.29
• LOG S: -2.9
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 5