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

• ChemBase ID: 625736
• Molecular Formular: C21H23FN4O
• Molecular Mass: 366.4319232
• Monoisotopic Mass: 366.1855896
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(c2c(F)cccc2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)c1ccccc1F)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C21H23FN4O/c1-15(2)20-23-11-13-26(20)12-5-10-24-21(27)16-8-9-19(25-14-16)17-6-3-4-7-18(17)22/h3-4,6-9,11,13-15H,5,10,12H2,1-2H3,(H,24,27)
• InChIKey: YHZNDNKUIXYCSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.838688
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3675144
• LogD (pH = 7.4): 3.180968
• Log P: 3.339141
• Molar Refractivity: 103.3048 cm^3
• Polarizability: 40.244816 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: 3.36
• LOG S: -4.74
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7