N-[1-(1H-imidazol-1-yl)butan-2-yl]-4-[(pyridin-2-ylsulfanyl)methyl]benzamide

• ChemBase ID: 535160
• Molecular Formular: C20H22N4OS
• Molecular Mass: 366.47988
• Monoisotopic Mass: 366.15143234
• SMILES: C(=O)(NC(Cn1cncc1)CC)c1ccc(CSc2ncccc2)cc1
• Canonical SMILES: CCC(NC(=O)c1ccc(cc1)CSc1ccccn1)Cn1cncc1
• InChI: InChI=1S/C20H22N4OS/c1-2-18(13-24-12-11-21-15-24)23-20(25)17-8-6-16(7-9-17)14-26-19-5-3-4-10-22-19/h3-12,15,18H,2,13-14H2,1H3,(H,23,25)
• InChIKey: QOCVKYKWLKEOHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-imidazol-1-yl)butan-2-yl]-4-[(pyridin-2-ylsulfanyl)methyl]benzamide
• IUPAC Traditional name: N-[1-(imidazol-1-yl)butan-2-yl]-4-[(pyridin-2-ylsulfanyl)methyl]benzamide
• Synonyms: N-[1-(1H-imidazol-1-ylmethyl)propyl]-4-[(pyridin-2-ylthio)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.01346
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9845924
• LogD (pH = 7.4): 3.4521472
• Log P: 3.519284
• Molar Refractivity: 106.4937 cm^3
• Polarizability: 40.52855 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: 2.87
• LOG S: -4.32
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 8