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

• ChemBase ID: 522132
• Molecular Formular: C27H29N5O4
• Molecular Mass: 487.55026
• Monoisotopic Mass: 487.22195443
• SMILES: C1(=O)c2c(C(=O)N1CCOC)cccc2N1CCN(C(=O)c2cc(n3nc(cc3C)C)ccc2)CC1
• Canonical SMILES: COCCN1C(=O)c2c(C1=O)cccc2N1CCN(CC1)C(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C27H29N5O4/c1-18-16-19(2)32(28-18)21-7-4-6-20(17-21)25(33)30-12-10-29(11-13-30)23-9-5-8-22-24(23)27(35)31(26(22)34)14-15-36-3/h4-9,16-17H,10-15H2,1-3H3
• InChIKey: CXNNFDRLWFXBRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.321791
• LogD (pH = 7.4): 2.3230891
• Log P: 2.3231058
• Molar Refractivity: 138.7783 cm^3
• Polarizability: 51.170265 Å^3
• Polar Surface Area: 87.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.42
• LOG S: -6.06
• Polar Surface Area: 87.98 Å^2
• Rotatable Bonds: 5