3-(4-methoxyphenyl)-5-{octahydro-1H-pyrido[1,2-a]piperazine-2-carbonyl}-1H-pyrazole

• ChemBase ID: 576662
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(C(=O)N2CC3N(CC2)CCCC3)cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCN2C(C1)CCCC2
• InChI: InChI=1S/C19H24N4O2/c1-25-16-7-5-14(6-8-16)17-12-18(21-20-17)19(24)23-11-10-22-9-3-2-4-15(22)13-23/h5-8,12,15H,2-4,9-11,13H2,1H3,(H,20,21)
• InChIKey: PONBHNXSUXPHFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-5-{octahydro-1H-pyrido[1,2-a]piperazine-2-carbonyl}-1H-pyrazole
• IUPAC Traditional name: 3-(4-methoxyphenyl)-5-{octahydropyrido[1,2-a]piperazine-2-carbonyl}-1H-pyrazole
• Synonyms: 2-{[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}octahydro-2H-pyrido[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.4331045
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1702584
• LogD (pH = 7.4): 1.789273
• Log P: 2.001352
• Molar Refractivity: 97.5844 cm^3
• Polarizability: 38.241558 Å^3
• Polar Surface Area: 61.46 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: 1.16
• LOG S: -2.67
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 3