1-ethyl-3-{1-[3-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl}piperidine

• ChemBase ID: 366586
• Molecular Formular: C19H23N5
• Molecular Mass: 321.41942
• Monoisotopic Mass: 321.19534576
• SMILES: c1(n(c2cc(c3[nH]ncc3)ccc2)ccn1)C1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)c1nccn1c1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C19H23N5/c1-2-23-11-4-6-16(14-23)19-20-10-12-24(19)17-7-3-5-15(13-17)18-8-9-21-22-18/h3,5,7-10,12-13,16H,2,4,6,11,14H2,1H3,(H,21,22)
• InChIKey: GJUZAEGWPGLLNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-{1-[3-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl}piperidine
• IUPAC Traditional name: 1-ethyl-3-{1-[3-(2H-pyrazol-3-yl)phenyl]imidazol-2-yl}piperidine
• Synonyms: 1-ethyl-3-{1-[3-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.971258
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7383572
• LogD (pH = 7.4): 1.1227161
• Log P: 2.7302268
• Molar Refractivity: 107.4691 cm^3
• Polarizability: 38.84093 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.41
• LOG S: -3.45
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4