3-(4-phenyl-1H-pyrazol-5-yl)-1-(1H-pyrrole-2-carbonyl)piperidine

• ChemBase ID: 488130
• Molecular Formular: C19H20N4O
• Molecular Mass: 320.3883
• Monoisotopic Mass: 320.16371128
• SMILES: c1(c(cn[nH]1)c1ccccc1)C1CN(C(=O)c2[nH]ccc2)CCC1
• Canonical SMILES: O=C(c1ccc[nH]1)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C19H20N4O/c24-19(17-9-4-10-20-17)23-11-5-8-15(13-23)18-16(12-21-22-18)14-6-2-1-3-7-14/h1-4,6-7,9-10,12,15,20H,5,8,11,13H2,(H,21,22)
• InChIKey: JMEKQFTWMZULDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-phenyl-1H-pyrazol-5-yl)-1-(1H-pyrrole-2-carbonyl)piperidine
• IUPAC Traditional name: 3-(4-phenyl-2H-pyrazol-3-yl)-1-(1H-pyrrole-2-carbonyl)piperidine
• Synonyms: 3-(4-phenyl-1H-pyrazol-5-yl)-1-(1H-pyrrol-2-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.634835
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3772602
• LogD (pH = 7.4): 2.377325
• Log P: 2.3773263
• Molar Refractivity: 95.031 cm^3
• Polarizability: 36.71593 Å^3
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.21
• LOG S: -2.57
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 3