1-(3-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}phenyl)-1H-pyrazole

• ChemBase ID: 496114
• Molecular Formular: C17H22N4
• Molecular Mass: 282.38338
• Monoisotopic Mass: 282.18444672
• SMILES: n1(nccc1)c1cc(CN2CC3N(CC2)CCC3)ccc1
• Canonical SMILES: C1CN2C(C1)CN(CC2)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C17H22N4/c1-4-15(12-16(5-1)21-9-3-7-18-21)13-19-10-11-20-8-2-6-17(20)14-19/h1,3-5,7,9,12,17H,2,6,8,10-11,13-14H2
• InChIKey: ZCXYYSIVJBSAGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}phenyl)-1H-pyrazole
• IUPAC Traditional name: 1-(3-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}phenyl)pyrazole
• Synonyms: 2-[3-(1H-pyrazol-1-yl)benzyl]octahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1139127
• LogD (pH = 7.4): 0.016885653
• Log P: 2.3131452
• Molar Refractivity: 86.2237 cm^3
• Polarizability: 33.770184 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.44
• LOG S: -1.48
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 3