N-methyl-2-{3-oxo-1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]piperazin-2-yl}acetamide

• ChemBase ID: 437972
• Molecular Formular: C18H21N5O4
• Molecular Mass: 371.39044
• Monoisotopic Mass: 371.15935418
• SMILES: c1(C(=O)N2C(C(=O)NCC2)CC(=O)NC)n[nH]c(c1)COc1ccccc1
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1C(=O)c1cc([nH]n1)COc1ccccc1
• InChI: InChI=1S/C18H21N5O4/c1-19-16(24)10-15-17(25)20-7-8-23(15)18(26)14-9-12(21-22-14)11-27-13-5-3-2-4-6-13/h2-6,9,15H,7-8,10-11H2,1H3,(H,19,24)(H,20,25)(H,21,22)
• InChIKey: PZLFKQLYQKQLJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-{3-oxo-1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]piperazin-2-yl}acetamide
• IUPAC Traditional name: N-methyl-2-{3-oxo-1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]piperazin-2-yl}acetamide
• Synonyms: N-methyl-2-(3-oxo-1-{[5-(phenoxymethyl)-1H-pyrazol-3-yl]carbonyl}piperazin-2-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.067196
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.48505953
• LogD (pH = 7.4): -0.4859575
• Log P: -0.48504686
• Molar Refractivity: 97.2812 cm^3
• Polarizability: 36.757004 Å^3
• Polar Surface Area: 116.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -2.73
• LOG S: -0.89
• Polar Surface Area: 116.42 Å^2
• Rotatable Bonds: 6