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

• ChemBase ID: 353863
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2ncc[nH]2)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1ncc[nH]1
• InChI: InChI=1S/C19H21N5O/c1-13-3-2-4-15(11-13)16-12-22-23-17(16)14-5-9-24(10-6-14)19(25)18-20-7-8-21-18/h2-4,7-8,11-12,14H,5-6,9-10H2,1H3,(H,20,21)(H,22,23)
• InChIKey: MRJVJRCVOKXIJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.825302
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1060066
• LogD (pH = 7.4): 2.1067834
• Log P: 2.1083806
• Molar Refractivity: 97.9667 cm^3
• Polarizability: 37.58023 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.15
• LOG S: -3.48
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3