N-{1-[2-(2-benzyl-3-oxopiperazin-1-yl)-2-oxoethyl]-1H-pyrazol-4-yl}-2-(phenylsulfanyl)acetamide

• ChemBase ID: 391668
• Molecular Formular: C24H25N5O3S
• Molecular Mass: 463.552
• Monoisotopic Mass: 463.16781069
• SMILES: N1(C(=O)Cn2ncc(c2)NC(=O)CSc2ccccc2)C(C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N1CCNC(=O)C1Cc1ccccc1)CSc1ccccc1
• InChI: InChI=1S/C24H25N5O3S/c30-22(17-33-20-9-5-2-6-10-20)27-19-14-26-28(15-19)16-23(31)29-12-11-25-24(32)21(29)13-18-7-3-1-4-8-18/h1-10,14-15,21H,11-13,16-17H2,(H,25,32)(H,27,30)
• InChIKey: QTZAJNWJAADHOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-(2-benzyl-3-oxopiperazin-1-yl)-2-oxoethyl]-1H-pyrazol-4-yl}-2-(phenylsulfanyl)acetamide
• IUPAC Traditional name: N-{1-[2-(2-benzyl-3-oxopiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl}-2-(phenylsulfanyl)acetamide
• Synonyms: N-{1-[2-(2-benzyl-3-oxo-1-piperazinyl)-2-oxoethyl]-1H-pyrazol-4-yl}-2-(phenylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.5355215
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6969321
• LogD (pH = 7.4): 1.6969192
• Log P: 1.6969496
• Molar Refractivity: 139.8774 cm^3
• Polarizability: 48.842167 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.28
• LOG S: -4.61
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 8