3-(3-fluorophenyl)-4-[2-(trimethyl-1H-pyrazol-1-yl)acetyl]piperazin-2-one

• ChemBase ID: 452315
• Molecular Formular: C18H21FN4O2
• Molecular Mass: 344.3833432
• Monoisotopic Mass: 344.16485415
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N1C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1C(=O)NCCN1C(=O)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C18H21FN4O2/c1-11-12(2)21-23(13(11)3)10-16(24)22-8-7-20-18(25)17(22)14-5-4-6-15(19)9-14/h4-6,9,17H,7-8,10H2,1-3H3,(H,20,25)
• InChIKey: RENMXVLWOCWCSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)-4-[2-(trimethyl-1H-pyrazol-1-yl)acetyl]piperazin-2-one
• IUPAC Traditional name: 3-(3-fluorophenyl)-4-[2-(trimethylpyrazol-1-yl)acetyl]piperazin-2-one
• Synonyms: 3-(3-fluorophenyl)-4-[(3,4,5-trimethyl-1H-pyrazol-1-yl)acetyl]piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.236179
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1639268
• LogD (pH = 7.4): 1.1661458
• Log P: 1.1661748
• Molar Refractivity: 102.8528 cm^3
• Polarizability: 34.46728 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.19
• LOG S: -2.73
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3