4-({2-[1-(1-ethyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase ID: 859289
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(C(=O)N2CC(c3n(ccn3)Cc3ccncc3)CCC2)n(ncc1)CC
• Canonical SMILES: CCn1nccc1C(=O)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C20H24N6O/c1-2-26-18(7-10-23-26)20(27)25-12-3-4-17(15-25)19-22-11-13-24(19)14-16-5-8-21-9-6-16/h5-11,13,17H,2-4,12,14-15H2,1H3
• InChIKey: CEURIVDTPJWWKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({2-[1-(1-ethyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC Traditional name: 4-({2-[1-(2-ethylpyrazole-3-carbonyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• Synonyms: 4-[(2-{1-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)methyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.2209175
• LogD (pH = 7.4): 1.1049075
• Log P: 1.1365885
• Molar Refractivity: 114.8494 cm^3
• Polarizability: 38.927376 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.81
• LOG S: -1.18
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 5