4-(4-phenyl-1H-pyrazol-5-yl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine

• ChemBase ID: 692452
• Molecular Formular: C21H27N5
• Molecular Mass: 349.47258
• Monoisotopic Mass: 349.22664589
• SMILES: c1(c([nH]nc1)C1CCN(Cc2n(ccn2)CCC)CC1)c1ccccc1
• Canonical SMILES: CCCn1ccnc1CN1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C21H27N5/c1-2-11-26-14-10-22-20(26)16-25-12-8-18(9-13-25)21-19(15-23-24-21)17-6-4-3-5-7-17/h3-7,10,14-15,18H,2,8-9,11-13,16H2,1H3,(H,23,24)
• InChIKey: GZMLLKLMKSCIOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-phenyl-1H-pyrazol-5-yl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine
• IUPAC Traditional name: 4-(4-phenyl-2H-pyrazol-3-yl)-1-[(1-propylimidazol-2-yl)methyl]piperidine
• Synonyms: 4-(4-phenyl-1H-pyrazol-5-yl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.457148
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1662568
• LogD (pH = 7.4): 2.6969292
• Log P: 3.0369914
• Molar Refractivity: 106.6155 cm^3
• Polarizability: 41.751472 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.32
• LOG S: -3.58
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 6