4-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 741428
• Molecular Formular: C26H28ClN5O2
• Molecular Mass: 477.98582
• Monoisotopic Mass: 477.19315284
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2ccc(Cl)cc2)CC1)CCn1nc(cc1C)C
• Canonical SMILES: Clc1ccc(cc1)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C26H28ClN5O2/c1-18-16-19(2)32(28-18)15-14-31-25(33)22-4-3-5-23(24(22)26(31)34)30-12-10-29(11-13-30)17-20-6-8-21(27)9-7-20/h3-9,16H,10-15,17H2,1-2H3
• InChIKey: LRASOBCSHANBTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]isoindole-1,3-dione
• Synonyms: 4-[4-(4-chlorobenzyl)-1-piperazinyl]-2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3696425
• LogD (pH = 7.4): 3.6480901
• Log P: 3.7612927
• Molar Refractivity: 146.8412 cm^3
• Polarizability: 50.347794 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: 4.17
• LOG S: -5.81
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 6