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

• ChemBase ID: 743787
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2n(ccc2)C)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1cccn1C
• InChI: InChI=1S/C21H24N4O/c1-15-5-3-6-17(13-15)18-14-22-23-20(18)16-8-11-25(12-9-16)21(26)19-7-4-10-24(19)2/h3-7,10,13-14,16H,8-9,11-12H2,1-2H3,(H,22,23)
• InChIKey: UXBGWBLVGYOQCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.289851
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0728004
• LogD (pH = 7.4): 3.072866
• Log P: 3.072867
• Molar Refractivity: 105.0677 cm^3
• Polarizability: 40.243736 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.12
• LOG S: -3.55
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 3