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

• ChemBase ID: 377195
• Molecular Formular: C21H27N5
• Molecular Mass: 349.47258
• Monoisotopic Mass: 349.22664589
• SMILES: c1(cn(nc1C)c1ccccc1)CN1C(CCn2nccc2)CCCC1
• Canonical SMILES: Cc1nn(cc1CN1CCCCC1CCn1cccn1)c1ccccc1
• InChI: InChI=1S/C21H27N5/c1-18-19(17-26(23-18)21-9-3-2-4-10-21)16-24-13-6-5-8-20(24)11-15-25-14-7-12-22-25/h2-4,7,9-10,12,14,17,20H,5-6,8,11,13,15-16H2,1H3
• InChIKey: NUJHLHXPXACRET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.15178514
• LogD (pH = 7.4): 1.7641389
• Log P: 3.331505
• Molar Refractivity: 117.2239 cm^3
• Polarizability: 41.044453 Å^3
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.31
• LOG S: -3.57
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 6