4-(4-benzyl-1H-pyrazol-5-yl)-1-(1-methyl-1H-pyrrole-2-carbonyl)piperidine

• ChemBase ID: 431845
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: C(=O)(c1n(ccc1)C)N1CCC(c2c(cn[nH]2)Cc2ccccc2)CC1
• Canonical SMILES: Cn1cccc1C(=O)N1CCC(CC1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C21H24N4O/c1-24-11-5-8-19(24)21(26)25-12-9-17(10-13-25)20-18(15-22-23-20)14-16-6-3-2-4-7-16/h2-8,11,15,17H,9-10,12-14H2,1H3,(H,22,23)
• InChIKey: DDEMGMBZZKJLMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.830124
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.003893
• LogD (pH = 7.4): 3.0040126
• Log P: 3.0040143
• Molar Refractivity: 104.6275 cm^3
• Polarizability: 38.870663 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.69
• LOG S: -3.18
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4