1-(2-{2-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazol-1-yl}ethyl)piperidine

• ChemBase ID: 564093
• Molecular Formular: C20H25N5
• Molecular Mass: 335.446
• Monoisotopic Mass: 335.21099583
• SMILES: c1(n(ccn1)CCN1CCCCC1)c1c(Cn2nccc2)cccc1
• Canonical SMILES: C1CCN(CC1)CCn1ccnc1c1ccccc1Cn1cccn1
• InChI: InChI=1S/C20H25N5/c1-4-11-23(12-5-1)15-16-24-14-10-21-20(24)19-8-3-2-7-18(19)17-25-13-6-9-22-25/h2-3,6-10,13-14H,1,4-5,11-12,15-17H2
• InChIKey: AGCZCMCEPDMYHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{2-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazol-1-yl}ethyl)piperidine
• IUPAC Traditional name: 1-(2-{2-[2-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl}ethyl)piperidine
• Synonyms: 1-(2-{2-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazol-1-yl}ethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.54563075
• LogD (pH = 7.4): 1.2447793
• Log P: 3.1245658
• Molar Refractivity: 122.6882 cm^3
• Polarizability: 39.201145 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: 2.48
• LOG S: -2.76
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 6