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

• ChemBase ID: 341674
• Molecular Formular: C27H28ClN5O3
• Molecular Mass: 505.99592
• Monoisotopic Mass: 505.18806746
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(n[nH]c2)c2ccc(cc2)Cl)CC1)CC1OCCC1
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]cc1CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1
• InChI: InChI=1S/C27H28ClN5O3/c28-20-8-6-18(7-9-20)25-19(15-29-30-25)16-31-10-12-32(13-11-31)23-5-1-4-22-24(23)27(35)33(26(22)34)17-21-3-2-14-36-21/h1,4-9,15,21H,2-3,10-14,16-17H2,(H,29,30)
• InChIKey: CGTBZMQLPFVBMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-(4-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
• Synonyms: 4-(4-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-piperazinyl)-2-(tetrahydro-2-furanylmethyl)-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.473393
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9132793
• LogD (pH = 7.4): 3.5715578
• Log P: 3.956629
• Molar Refractivity: 140.8139 cm^3
• Polarizability: 53.6605 Å^3
• Polar Surface Area: 81.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.89
• LOG S: -5.58
• Polar Surface Area: 81.77 Å^2
• Rotatable Bonds: 6