N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-3-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 578364
• Molecular Formular: C16H17N5OS
• Molecular Mass: 327.40408
• Monoisotopic Mass: 327.11538119
• SMILES: c1(n(c(cn1)CNC(=O)c1cc(n2nccc2)ccc1)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C16H17N5OS/c1-20-14(11-18-16(20)23-2)10-17-15(22)12-5-3-6-13(9-12)21-8-4-7-19-21/h3-9,11H,10H2,1-2H3,(H,17,22)
• InChIKey: MAZVPUSFXJGKAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-3-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-3-(pyrazol-1-yl)benzamide
• Synonyms: N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-3-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.151839
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1007254
• LogD (pH = 7.4): 2.1941664
• Log P: 2.195528
• Molar Refractivity: 92.9686 cm^3
• Polarizability: 35.151794 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.7
• LOG S: -3.04
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 5