6-(3-ethylphenyl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide

• ChemBase ID: 758662
• Molecular Formular: C23H28N4O
• Molecular Mass: 376.49462
• Monoisotopic Mass: 376.22631154
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(c2cc(ccc2)CC)cc1)C(C)C
• Canonical SMILES: CCc1cccc(c1)c1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C23H28N4O/c1-4-18-7-5-8-19(15-18)21-10-9-20(16-26-21)23(28)25-11-6-13-27-14-12-24-22(27)17(2)3/h5,7-10,12,14-17H,4,6,11,13H2,1-3H3,(H,25,28)
• InChIKey: HOLDDUFWAAMZMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-ethylphenyl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide
• IUPAC Traditional name: 6-(3-ethylphenyl)-N-[3-(2-isopropylimidazol-1-yl)propyl]pyridine-3-carboxamide
• Synonyms: 6-(3-ethylphenyl)-N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.970238
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.18159
• LogD (pH = 7.4): 3.9962409
• Log P: 4.154429
• Molar Refractivity: 112.7306 cm^3
• Polarizability: 44.22962 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.84
• LOG S: -5.22
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 8