2-(3-fluorophenyl)-N-[1-(3-methylbutyl)-1H-pyrazol-5-yl]-3-oxopiperazine-1-carboxamide

• ChemBase ID: 383293
• Molecular Formular: C19H24FN5O2
• Molecular Mass: 373.4245632
• Monoisotopic Mass: 373.19140325
• SMILES: C(=O)(Nc1n(ncc1)CCC(C)C)N1C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: CC(CCn1nccc1NC(=O)N1CCNC(=O)C1c1cccc(c1)F)C
• InChI: InChI=1S/C19H24FN5O2/c1-13(2)7-10-25-16(6-8-22-25)23-19(27)24-11-9-21-18(26)17(24)14-4-3-5-15(20)12-14/h3-6,8,12-13,17H,7,9-11H2,1-2H3,(H,21,26)(H,23,27)
• InChIKey: VWRAFYDQBHCEAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)-N-[1-(3-methylbutyl)-1H-pyrazol-5-yl]-3-oxopiperazine-1-carboxamide
• IUPAC Traditional name: 2-(3-fluorophenyl)-N-[2-(3-methylbutyl)pyrazol-3-yl]-3-oxopiperazine-1-carboxamide
• Synonyms: 2-(3-fluorophenyl)-N-[1-(3-methylbutyl)-1H-pyrazol-5-yl]-3-oxopiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.759069
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2550888
• LogD (pH = 7.4): 2.2551525
• Log P: 2.255155
• Molar Refractivity: 111.3788 cm^3
• Polarizability: 37.59392 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.24
• LOG S: -2.98
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5