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

• ChemBase ID: 504902
• Molecular Formular: C19H23FN4O2
• Molecular Mass: 358.4099232
• Monoisotopic Mass: 358.18050422
• SMILES: n1n(c(c(c1C)CCC(=O)N1C(C(=O)NCC1)c1cc(F)ccc1)C)C
• Canonical SMILES: Fc1cccc(c1)C1C(=O)NCCN1C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H23FN4O2/c1-12-16(13(2)23(3)22-12)7-8-17(25)24-10-9-21-19(26)18(24)14-5-4-6-15(20)11-14/h4-6,11,18H,7-10H2,1-3H3,(H,21,26)
• InChIKey: MNXDUIJSPKHOCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1449995
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2545668
• LogD (pH = 7.4): 1.2570544
• Log P: 1.257087
• Molar Refractivity: 107.6356 cm^3
• Polarizability: 36.294865 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.23
• LOG S: -2.86
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4