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

• ChemBase ID: 392193
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(c2c(C#N)cccc2)cc1)C(C)C
• Canonical SMILES: N#Cc1ccccc1c1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C22H23N5O/c1-16(2)21-24-11-13-27(21)12-5-10-25-22(28)18-8-9-20(26-15-18)19-7-4-3-6-17(19)14-23/h3-4,6-9,11,13,15-16H,5,10,12H2,1-2H3,(H,25,28)
• InChIKey: RWSUYWAWRNFLPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8820505
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0810401
• LogD (pH = 7.4): 2.8943639
• Log P: 3.052535
• Molar Refractivity: 108.81 cm^3
• Polarizability: 42.438934 Å^3
• Polar Surface Area: 83.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.11
• LOG S: -3.99
• Polar Surface Area: 83.6 Å^2
• Rotatable Bonds: 7