1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase ID: 649590
• Molecular Formular: C16H24N6O2
• Molecular Mass: 332.40076
• Monoisotopic Mass: 332.19607404
• SMILES: c1(C(=O)N2CCN(CCn3ncnc3)CC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCN(CC1)CCn1ncnc1)C
• InChI: InChI=1S/C16H24N6O2/c1-13(2)9-14-10-15(24-19-14)16(23)21-6-3-20(4-7-21)5-8-22-12-17-11-18-22/h10-13H,3-9H2,1-2H3
• InChIKey: JIAQMWSEHXLXLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC Traditional name: 1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• Synonyms: 1-[(3-isobutyl-5-isoxazolyl)carbonyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.116500065
• LogD (pH = 7.4): 0.49215472
• Log P: 0.50945944
• Molar Refractivity: 102.8339 cm^3
• Polarizability: 33.78833 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.89
• LOG S: -2.17
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 6