1-{4-[(3-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1,2-oxazol-5-yl)methoxy]phenyl}-1H-1,2,4-triazole

• ChemBase ID: 336057
• Molecular Formular: C20H22N6O3
• Molecular Mass: 394.42708
• Monoisotopic Mass: 394.17533859
• SMILES: c1(C(=O)N2CC3N(CC2)CCC3)noc(c1)COc1ccc(n2ncnc2)cc1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)n1cncn1)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C20H22N6O3/c27-20(25-9-8-24-7-1-2-16(24)11-25)19-10-18(29-23-19)12-28-17-5-3-15(4-6-17)26-14-21-13-22-26/h3-6,10,13-14,16H,1-2,7-9,11-12H2
• InChIKey: HYYOEMYBXBXXRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(3-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1,2-oxazol-5-yl)methoxy]phenyl}-1H-1,2,4-triazole
• IUPAC Traditional name: 1-{4-[(3-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}-1,2-oxazol-5-yl)methoxy]phenyl}-1,2,4-triazole
• Synonyms: 2-[(5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}-3-isoxazolyl)carbonyl]octahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.4732667
• LogD (pH = 7.4): 0.29981875
• Log P: 1.2204199
• Molar Refractivity: 107.7502 cm^3
• Polarizability: 40.448982 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.45
• LOG S: -2.27
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 5