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

• ChemBase ID: 507089
• Molecular Formular: C21H27N5
• Molecular Mass: 349.47258
• Monoisotopic Mass: 349.22664589
• SMILES: n1(c(ccn1)CN1CCC(c2cc(n[nH]2)C(C)C)CC1)c1ccccc1
• Canonical SMILES: CC(c1n[nH]c(c1)C1CCN(CC1)Cc1ccnn1c1ccccc1)C
• InChI: InChI=1S/C21H27N5/c1-16(2)20-14-21(24-23-20)17-9-12-25(13-10-17)15-19-8-11-22-26(19)18-6-4-3-5-7-18/h3-8,11,14,16-17H,9-10,12-13,15H2,1-2H3,(H,23,24)
• InChIKey: DKKDFCCALLYDNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0339365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1562546
• LogD (pH = 7.4): 2.9290318
• Log P: 3.712775
• Molar Refractivity: 107.0603 cm^3
• Polarizability: 41.044376 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