4-(3-{1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridine

• ChemBase ID: 447695
• Molecular Formular: C20H19N5
• Molecular Mass: 329.39836
• Monoisotopic Mass: 329.16404563
• SMILES: n1n(Cc2n(cnc2)CC)ccc1c1cc(c2ccncc2)ccc1
• Canonical SMILES: CCn1cncc1Cn1ccc(n1)c1cccc(c1)c1ccncc1
• InChI: InChI=1S/C20H19N5/c1-2-24-15-22-13-19(24)14-25-11-8-20(23-25)18-5-3-4-17(12-18)16-6-9-21-10-7-16/h3-13,15H,2,14H2,1H3
• InChIKey: ZTJTYRMPVNDUCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridine
• IUPAC Traditional name: 4-(3-{1-[(3-ethylimidazol-4-yl)methyl]pyrazol-3-yl}phenyl)pyridine
• Synonyms: 4-(3-{1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3307803
• LogD (pH = 7.4): 2.9064298
• Log P: 2.9702227
• Molar Refractivity: 109.7951 cm^3
• Polarizability: 40.00243 Å^3
• Polar Surface Area: 48.53 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: 2.89
• LOG S: -4.07
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 5