N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 501050
• Molecular Formular: C19H24FN5O2
• Molecular Mass: 373.4245632
• Monoisotopic Mass: 373.19140325
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cn(nc1)CC)Cc1cc(F)ccc1
• Canonical SMILES: CCn1ncc(c1)CNC(=O)CC1C(=O)NCCN1Cc1cccc(c1)F
• InChI: InChI=1S/C19H24FN5O2/c1-2-25-13-15(11-23-25)10-22-18(26)9-17-19(27)21-6-7-24(17)12-14-4-3-5-16(20)8-14/h3-5,8,11,13,17H,2,6-7,9-10,12H2,1H3,(H,21,27)(H,22,26)
• InChIKey: QHFYVEFDDPBWHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-[(1-ethylpyrazol-4-yl)methyl]-2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.169965
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.14551921
• LogD (pH = 7.4): 0.6221412
• Log P: 0.63336325
• Molar Refractivity: 111.1644 cm^3
• Polarizability: 37.977455 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.61
• LOG S: -2.09
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6