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

• ChemBase ID: 632367
• Molecular Formular: C21H27N5
• Molecular Mass: 349.47258
• Monoisotopic Mass: 349.22664589
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CCC(c2cc(n[nH]2)C(C)C)CC1
• Canonical SMILES: CC(c1n[nH]c(c1)C1CCN(CC1)Cc1c[nH]nc1c1ccccc1)C
• InChI: InChI=1S/C21H27N5/c1-15(2)19-12-20(24-23-19)16-8-10-26(11-9-16)14-18-13-22-25-21(18)17-6-4-3-5-7-17/h3-7,12-13,15-16H,8-11,14H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: IXUCLWDDIUDIHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.369475
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8985129
• LogD (pH = 7.4): 2.538817
• Log P: 4.044215
• Molar Refractivity: 107.2727 cm^3
• Polarizability: 41.74351 Å^3
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.28
• LOG S: -3.54
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 5