4-[4-(2-ethylbutyl)piperazin-1-yl]-2-[2-(1H-pyrazol-1-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 832640
• Molecular Formular: C23H31N5O2
• Molecular Mass: 409.52454
• Monoisotopic Mass: 409.24777526
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(CC1)CC(CC)CC)CCn1nccc1
• Canonical SMILES: CCC(CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CCn1cccn1)CC
• InChI: InChI=1S/C23H31N5O2/c1-3-18(4-2)17-25-11-13-26(14-12-25)20-8-5-7-19-21(20)23(30)28(22(19)29)16-15-27-10-6-9-24-27/h5-10,18H,3-4,11-17H2,1-2H3
• InChIKey: VDFLMGDSOWBMQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.20308395
• LogD (pH = 7.4): 1.9056866
• Log P: 3.235284
• Molar Refractivity: 130.6288 cm^3
• Polarizability: 44.568966 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.71
• LOG S: -3.84
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 6