4-{4-[(4-methoxyphenyl)methyl]piperazin-1-yl}-2-[2-(1H-pyrazol-1-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 718380
• Molecular Formular: C25H27N5O3
• Molecular Mass: 445.51358
• Monoisotopic Mass: 445.21138975
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2ccc(cc2)OC)CC1)CCn1nccc1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CCn1cccn1
• InChI: InChI=1S/C25H27N5O3/c1-33-20-8-6-19(7-9-20)18-27-12-14-28(15-13-27)22-5-2-4-21-23(22)25(32)30(24(21)31)17-16-29-11-3-10-26-29/h2-11H,12-18H2,1H3
• InChIKey: QIMZNLFZQDDFCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(4-methoxyphenyl)methyl]piperazin-1-yl}-2-[2-(1H-pyrazol-1-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-{4-[(4-methoxyphenyl)methyl]piperazin-1-yl}-2-[2-(pyrazol-1-yl)ethyl]isoindole-1,3-dione
• Synonyms: 4-[4-(4-methoxybenzyl)-1-piperazinyl]-2-[2-(1H-pyrazol-1-yl)ethyl]-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.7835708
• LogD (pH = 7.4): 2.3727794
• Log P: 2.6686454
• Molar Refractivity: 138.7584 cm^3
• Polarizability: 47.47454 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.89
• LOG S: -3.55
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 6