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

• ChemBase ID: 555322
• Molecular Formular: C27H24ClN5O2S
• Molecular Mass: 518.02976
• Monoisotopic Mass: 517.13392371
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(n[nH]c2)c2ccc(cc2)Cl)CC1)Cc1cscc1
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]cc1CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccsc1
• InChI: InChI=1S/C27H24ClN5O2S/c28-21-6-4-19(5-7-21)25-20(14-29-30-25)16-31-9-11-32(12-10-31)23-3-1-2-22-24(23)27(35)33(26(22)34)15-18-8-13-36-17-18/h1-8,13-14,17H,9-12,15-16H2,(H,29,30)
• InChIKey: ZVHQGPVHNZWIPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-2-(thiophen-3-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-(thiophen-3-ylmethyl)isoindole-1,3-dione
• Synonyms: 4-(4-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-piperazinyl)-2-(3-thienylmethyl)-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.473393
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9999323
• LogD (pH = 7.4): 4.6580844
• Log P: 5.042955
• Molar Refractivity: 144.2776 cm^3
• Polarizability: 54.56981 Å^3
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.06
• LOG S: -6.27
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 6