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

• ChemBase ID: 854153
• Molecular Formular: C21H27N5
• Molecular Mass: 349.47258
• Monoisotopic Mass: 349.22664589
• SMILES: n1c(ccn1CCCN1CCCCC1)c1cc(c2cn(nc2)C)ccc1
• Canonical SMILES: Cn1ncc(c1)c1cccc(c1)c1ccn(n1)CCCN1CCCCC1
• InChI: InChI=1S/C21H27N5/c1-24-17-20(16-22-24)18-7-5-8-19(15-18)21-9-14-26(23-21)13-6-12-25-10-3-2-4-11-25/h5,7-9,14-17H,2-4,6,10-13H2,1H3
• InChIKey: SUNBUGKPULXMGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{3-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]-1H-pyrazol-1-yl}propyl)piperidine
• IUPAC Traditional name: 1-(3-{3-[3-(1-methylpyrazol-4-yl)phenyl]pyrazol-1-yl}propyl)piperidine
• Synonyms: 1-(3-{3-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]-1H-pyrazol-1-yl}propyl)piperidine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 128.7917 cm^3
• Polarizability: 43.159657 Å^3
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.009238804
• LogD (pH = 7.4): 1.1236453
• Log P: 3.4382374

供应商提供(Chembridge)

• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 0
• Log P: 3.96
• LOG S: -4.12