4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1-(4-methoxyphenyl)-3-methylpiperazin-2-one

• ChemBase ID: 340947
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: c1(C(=O)N2C(C(=O)N(CC2)c2ccc(cc2)OC)C)n[nH]c2c1CCC2
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H22N4O3/c1-12-18(24)23(13-6-8-14(26-2)9-7-13)11-10-22(12)19(25)17-15-4-3-5-16(15)20-21-17/h6-9,12H,3-5,10-11H2,1-2H3,(H,20,21)
• InChIKey: NUYRJXOADDBEDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• IUPAC Traditional name: 4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• Synonyms: 1-(4-methoxyphenyl)-3-methyl-4-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.865184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7489673
• LogD (pH = 7.4): 1.7489709
• Log P: 1.7489711
• Molar Refractivity: 97.6238 cm^3
• Polarizability: 36.441017 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.49
• LOG S: -2.2
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 3