3-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-5-(phenoxymethyl)-1H-pyrazole

• ChemBase ID: 523779
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N1CC2N(CC1)CCC2
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C18H22N4O2/c23-18(22-10-9-21-8-4-5-15(21)12-22)17-11-14(19-20-17)13-24-16-6-2-1-3-7-16/h1-3,6-7,11,15H,4-5,8-10,12-13H2,(H,19,20)
• InChIKey: APOOEFXPFKOTDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-5-(phenoxymethyl)-1H-pyrazole
• IUPAC Traditional name: 3-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}-5-(phenoxymethyl)-1H-pyrazole
• Synonyms: 2-{[5-(phenoxymethyl)-1H-pyrazol-3-yl]carbonyl}octahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.090054
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0415974
• LogD (pH = 7.4): 0.7211725
• Log P: 1.6300985
• Molar Refractivity: 92.4598 cm^3
• Polarizability: 35.05217 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.99
• LOG S: -3.0
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4