3-(3-fluorophenyl)-4-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]piperazin-2-one

• ChemBase ID: 438553
• Molecular Formular: C19H18FN5O2
• Molecular Mass: 367.3769232
• Monoisotopic Mass: 367.14445306
• SMILES: c1(C(=O)N2C(C(=O)NCC2)c2cc(F)ccc2)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C19H18FN5O2/c1-24-8-3-6-16(24)14-11-15(23-22-14)19(27)25-9-7-21-18(26)17(25)12-4-2-5-13(20)10-12/h2-6,8,10-11,17H,7,9H2,1H3,(H,21,26)(H,22,23)
• InChIKey: LSYDXKYXXVGQEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)-4-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]piperazin-2-one
• IUPAC Traditional name: 3-(3-fluorophenyl)-4-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]piperazin-2-one
• Synonyms: 3-(3-fluorophenyl)-4-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.328949
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5543103
• LogD (pH = 7.4): 1.5494235
• Log P: 1.5543835
• Molar Refractivity: 98.2007 cm^3
• Polarizability: 37.50211 Å^3
• Polar Surface Area: 83.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.85
• LOG S: -2.46
• Polar Surface Area: 83.02 Å^2
• Rotatable Bonds: 3