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

• ChemBase ID: 503983
• Molecular Formular: C21H23FN4O
• Molecular Mass: 366.4319232
• Monoisotopic Mass: 366.1855896
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(c2cc(F)ccc2)cc1)C(C)C
• Canonical SMILES: Fc1cccc(c1)c1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C21H23FN4O/c1-15(2)20-23-10-12-26(20)11-4-9-24-21(27)17-7-8-19(25-14-17)16-5-3-6-18(22)13-16/h3,5-8,10,12-15H,4,9,11H2,1-2H3,(H,24,27)
• InChIKey: RIAGSYKBFHEJJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.947211
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3666306
• LogD (pH = 7.4): 3.1809568
• Log P: 3.339141
• Molar Refractivity: 103.3048 cm^3
• Polarizability: 40.240143 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.87
• LOG S: -4.32
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7