4-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-3-(2-hydroxyethyl)piperazin-2-one

• ChemBase ID: 318049
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(C(=O)N2C(C(=O)NCC2)CCO)cc(n[nH]1)c1ccc(cc1)CC
• Canonical SMILES: OCCC1C(=O)NCCN1C(=O)c1[nH]nc(c1)c1ccc(cc1)CC
• InChI: InChI=1S/C18H22N4O3/c1-2-12-3-5-13(6-4-12)14-11-15(21-20-14)18(25)22-9-8-19-17(24)16(22)7-10-23/h3-6,11,16,23H,2,7-10H2,1H3,(H,19,24)(H,20,21)
• InChIKey: NKMNAQHNIASTMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-3-(2-hydroxyethyl)piperazin-2-one
• IUPAC Traditional name: 4-[5-(4-ethylphenyl)-2H-pyrazole-3-carbonyl]-3-(2-hydroxyethyl)piperazin-2-one
• Synonyms: 4-{[3-(4-ethylphenyl)-1H-pyrazol-5-yl]carbonyl}-3-(2-hydroxyethyl)piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.39381
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7914209
• LogD (pH = 7.4): 0.7872193
• Log P: 0.7914949
• Molar Refractivity: 94.6386 cm^3
• Polarizability: 36.68034 Å^3
• Polar Surface Area: 98.32 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: -1.27
• LOG S: -1.92
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 5