1-[4-(methylsulfanyl)phenyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole

• ChemBase ID: 704489
• Molecular Formular: C16H17N5S
• Molecular Mass: 311.40468
• Monoisotopic Mass: 311.12046657
• SMILES: c1(c2n(c3ccc(SC)cc3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: CSc1ccc(cc1)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H17N5S/c1-22-14-4-2-12(3-5-14)20-8-7-18-16(20)15-10-13-11-17-6-9-21(13)19-15/h2-5,7-8,10,17H,6,9,11H2,1H3
• InChIKey: CDVQXSNHJQIYJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(methylsulfanyl)phenyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-[4-(methylsulfanyl)phenyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• Synonyms: 2-{1-[4-(methylthio)phenyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.17747626
• LogD (pH = 7.4): 1.9430104
• Log P: 2.509933
• Molar Refractivity: 121.5548 cm^3
• Polarizability: 35.63923 Å^3
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.8
• LOG S: -2.0
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 3