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

• ChemBase ID: 743695
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(CC1)CC(C)C)CCn1nccc1
• Canonical SMILES: CC(CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CCn1cccn1)C
• InChI: InChI=1S/C21H27N5O2/c1-16(2)15-23-9-11-24(12-10-23)18-6-3-5-17-19(18)21(28)26(20(17)27)14-13-25-8-4-7-22-25/h3-8,16H,9-15H2,1-2H3
• InChIKey: WLPYPEXCDGPTJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-methylpropyl)piperazin-1-yl]-2-[2-(1H-pyrazol-1-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-[4-(2-methylpropyl)piperazin-1-yl]-2-[2-(pyrazol-1-yl)ethyl]isoindole-1,3-dione
• Synonyms: 4-(4-isobutyl-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): -0.41224182
• LogD (pH = 7.4): 1.3565241
• Log P: 2.3461466
• Molar Refractivity: 121.4268 cm^3
• Polarizability: 40.890835 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.66
• LOG S: -3.25
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 5