1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-N-(4-fluorophenyl)piperazine-2-carboxamide

• ChemBase ID: 385748
• Molecular Formular: C19H24FN5O2
• Molecular Mass: 373.4245632
• Monoisotopic Mass: 373.19140325
• SMILES: N1(C(C(=O)Nc2ccc(F)cc2)CNCC1)C(=O)CCc1c([nH]nc1C)C
• Canonical SMILES: Fc1ccc(cc1)NC(=O)C1CNCCN1C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H24FN5O2/c1-12-16(13(2)24-23-12)7-8-18(26)25-10-9-21-11-17(25)19(27)22-15-5-3-14(20)4-6-15/h3-6,17,21H,7-11H2,1-2H3,(H,22,27)(H,23,24)
• InChIKey: MEAKJEIGEQBPFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-N-(4-fluorophenyl)piperazine-2-carboxamide
• IUPAC Traditional name: 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-N-(4-fluorophenyl)piperazine-2-carboxamide
• Synonyms: 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-N-(4-fluorophenyl)-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.378003
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.5136333
• LogD (pH = 7.4): 0.89555424
• Log P: 1.0621028
• Molar Refractivity: 102.0898 cm^3
• Polarizability: 37.89516 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.93
• LOG S: -3.57
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 5