4-[3-(propan-2-yl)-1H-pyrazol-5-yl]-1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidine

• ChemBase ID: 349158
• Molecular Formular: C21H27N5
• Molecular Mass: 349.47258
• Monoisotopic Mass: 349.22664589
• SMILES: n1[nH]c(cc1C(C)C)C1CCN(Cc2cc(n3nccc3)ccc2)CC1
• Canonical SMILES: CC(c1n[nH]c(c1)C1CCN(CC1)Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C21H27N5/c1-16(2)20-14-21(24-23-20)18-7-11-25(12-8-18)15-17-5-3-6-19(13-17)26-10-4-9-22-26/h3-6,9-10,13-14,16,18H,7-8,11-12,15H2,1-2H3,(H,23,24)
• InChIKey: DEPZWYAHXKHLBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0339365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6182308
• LogD (pH = 7.4): 2.2365336
• Log P: 3.792774
• Molar Refractivity: 107.1828 cm^3
• Polarizability: 41.043686 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: 3.17
• LOG S: -3.45
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5