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

• ChemBase ID: 505188
• Molecular Formular: C21H27N5
• Molecular Mass: 349.47258
• Monoisotopic Mass: 349.22664589
• SMILES: c1(n(ccn1)C(C)C)CN1CCC(c2c(cn[nH]2)c2ccccc2)CC1
• Canonical SMILES: CC(n1ccnc1CN1CCC(CC1)c1[nH]ncc1c1ccccc1)C
• InChI: InChI=1S/C21H27N5/c1-16(2)26-13-10-22-20(26)15-25-11-8-18(9-12-25)21-19(14-23-24-21)17-6-4-3-5-7-17/h3-7,10,13-14,16,18H,8-9,11-12,15H2,1-2H3,(H,23,24)
• InChIKey: VWYYQIPCKJWKGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-phenyl-1H-pyrazol-5-yl)-1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperidine
• IUPAC Traditional name: 1-[(1-isopropylimidazol-2-yl)methyl]-4-(4-phenyl-2H-pyrazol-3-yl)piperidine
• Synonyms: 1-[(1-isopropyl-1H-imidazol-2-yl)methyl]-4-(4-phenyl-1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.457148
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.95447695
• LogD (pH = 7.4): 2.5308456
• Log P: 2.931044
• Molar Refractivity: 106.5103 cm^3
• Polarizability: 41.75126 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.14
• LOG S: -3.42
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5