N-(1-{2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-4-oxo-4-phenylbutanamide

• ChemBase ID: 439011
• Molecular Formular: C27H29N5O4
• Molecular Mass: 487.55026
• Monoisotopic Mass: 487.22195443
• SMILES: N1(C(=O)CN(C(=O)Cn2ncc(c2)NC(=O)CCC(=O)c2ccccc2)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N1CCN(C(=O)C1)c1cc(C)cc(c1)C)CCC(=O)c1ccccc1
• InChI: InChI=1S/C27H29N5O4/c1-19-12-20(2)14-23(13-19)32-11-10-30(17-27(32)36)26(35)18-31-16-22(15-28-31)29-25(34)9-8-24(33)21-6-4-3-5-7-21/h3-7,12-16H,8-11,17-18H2,1-2H3,(H,29,34)
• InChIKey: WNCFBSKRIUKQIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-4-oxo-4-phenylbutanamide
• IUPAC Traditional name: N-(1-{2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}pyrazol-4-yl)-4-oxo-4-phenylbutanamide
• Synonyms: N-(1-{2-[4-(3,5-dimethylphenyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-1H-pyrazol-4-yl)-4-oxo-4-phenylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.818095
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9679626
• LogD (pH = 7.4): 1.9679639
• Log P: 1.96798
• Molar Refractivity: 147.8262 cm^3
• Polarizability: 51.216164 Å^3
• Polar Surface Area: 104.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.35
• LOG S: -5.83
• Polar Surface Area: 104.61 Å^2
• Rotatable Bonds: 8