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

• ChemBase ID: 377774
• Molecular Formular: C18H24N4
• Molecular Mass: 296.40996
• Monoisotopic Mass: 296.20009679
• SMILES: N12C(CN(Cc3cc(Cn4nccc4)ccc3)CC1)CCC2
• Canonical SMILES: C1CN2C(C1)CN(CC2)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C18H24N4/c1-4-16(12-17(5-1)14-22-9-3-7-19-22)13-20-10-11-21-8-2-6-18(21)15-20/h1,3-5,7,9,12,18H,2,6,8,10-11,13-15H2
• InChIKey: OVYDDSYXKGXLGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0466158
• LogD (pH = 7.4): 0.08942721
• Log P: 2.37966
• Molar Refractivity: 101.378 cm^3
• Polarizability: 34.835796 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.1
• LOG S: -1.29
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4