3-[1-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-1H-imidazol-2-yl]benzonitrile

• ChemBase ID: 438935
• Molecular Formular: C17H17N5S
• Molecular Mass: 323.41538
• Monoisotopic Mass: 323.12046657
• SMILES: c1(n(ccn1)CCSCc1c(nc[nH]1)C)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)c1nccn1CCSCc1[nH]cnc1C
• InChI: InChI=1S/C17H17N5S/c1-13-16(21-12-20-13)11-23-8-7-22-6-5-19-17(22)15-4-2-3-14(9-15)10-18/h2-6,9,12H,7-8,11H2,1H3,(H,20,21)
• InChIKey: NNYGFYVESXBWGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-1H-imidazol-2-yl]benzonitrile
• IUPAC Traditional name: 3-[1-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)imidazol-2-yl]benzonitrile
• Synonyms: 3-[1-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)-1H-imidazol-2-yl]benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.155432
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7954537
• LogD (pH = 7.4): 2.080298
• Log P: 2.1493764
• Molar Refractivity: 104.0982 cm^3
• Polarizability: 35.92034 Å^3
• Polar Surface Area: 70.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.83
• LOG S: -3.39
• Polar Surface Area: 70.29 Å^2
• Rotatable Bonds: 6