3-(1-benzyl-1H-imidazol-2-yl)-1-(1-ethyl-1H-pyrazole-4-carbonyl)piperidine

• ChemBase ID: 348289
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(C(=O)N2CC(c3n(ccn3)Cc3ccccc3)CCC2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCCC(C1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-2-26-16-19(13-23-26)21(27)25-11-6-9-18(15-25)20-22-10-12-24(20)14-17-7-4-3-5-8-17/h3-5,7-8,10,12-13,16,18H,2,6,9,11,14-15H2,1H3
• InChIKey: ICMBVAFGDSZEEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzyl-1H-imidazol-2-yl)-1-(1-ethyl-1H-pyrazole-4-carbonyl)piperidine
• IUPAC Traditional name: 3-(1-benzylimidazol-2-yl)-1-(1-ethylpyrazole-4-carbonyl)piperidine
• Synonyms: 3-(1-benzyl-1H-imidazol-2-yl)-1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7869039
• LogD (pH = 7.4): 2.4077263
• Log P: 2.43426
• Molar Refractivity: 117.1288 cm^3
• Polarizability: 39.81799 Å^3
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.3
• LOG S: -2.96
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 5