3-(3-methoxyphenyl)-4-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-1-phenyl-1H-pyrazole

• ChemBase ID: 317982
• Molecular Formular: C24H28N4O
• Molecular Mass: 388.50532
• Monoisotopic Mass: 388.22631154
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN1CC2N(CC1)CCC2
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN1CCN2C(C1)CCC2)c1ccccc1
• InChI: InChI=1S/C24H28N4O/c1-29-23-11-5-7-19(15-23)24-20(17-28(25-24)21-8-3-2-4-9-21)16-26-13-14-27-12-6-10-22(27)18-26/h2-5,7-9,11,15,17,22H,6,10,12-14,16,18H2,1H3
• InChIKey: RBTHNGJVYUYHRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-4-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-1-phenyl-1H-pyrazole
• IUPAC Traditional name: 4-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}-3-(3-methoxyphenyl)-1-phenylpyrazole
• Synonyms: 2-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}octahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7638041
• LogD (pH = 7.4): 1.9020666
• Log P: 4.1885495
• Molar Refractivity: 117.4511 cm^3
• Polarizability: 47.296753 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.53
• LOG S: -3.44
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 4