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

• ChemBase ID: 445059
• Molecular Formular: C15H24N6O2
• Molecular Mass: 320.39006
• Monoisotopic Mass: 320.19607404
• SMILES: C1(C(=O)N2CCN(CCn3ncnc3)CC2)ON=C(C1)C(C)C
• Canonical SMILES: CC(C1=NOC(C1)C(=O)N1CCN(CC1)CCn1ncnc1)C
• InChI: InChI=1S/C15H24N6O2/c1-12(2)13-9-14(23-18-13)15(22)20-6-3-19(4-7-20)5-8-21-11-16-10-17-21/h10-12,14H,3-9H2,1-2H3
• InChIKey: VBLQVQIAUWVZGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC Traditional name: 1-(3-isopropyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• Synonyms: 1-[(3-isopropyl-4,5-dihydroisoxazol-5-yl)carbonyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.35775784
• Log P: 0.39611417
• Molar Refractivity: 97.5026 cm^3
• Polarizability: 32.862892 Å^3
• Polar Surface Area: 75.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.36219
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.5335655

供应商提供(Chembridge)

• Log P: 0.36
• LOG S: -1.84
• Polar Surface Area: 75.85 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 0