4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]-1-(1H-pyrrole-2-carbonyl)piperidine

• ChemBase ID: 461505
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2[nH]ccc2)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C20H22N4O/c1-14-4-2-5-16(12-14)17-13-22-23-19(17)15-7-10-24(11-8-15)20(25)18-6-3-9-21-18/h2-6,9,12-13,15,21H,7-8,10-11H2,1H3,(H,22,23)
• InChIKey: AGFSOVJORAUPAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.648264
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8491242
• LogD (pH = 7.4): 2.8491898
• Log P: 2.8491907
• Molar Refractivity: 100.171 cm^3
• Polarizability: 38.481747 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: 1.66
• LOG S: -3.06
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 3