3,3-dimethyl-1-[(5-{[3-(methylsulfanyl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]urea

• ChemBase ID: 745412
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1cc(SC)ccc1)CC2
• Canonical SMILES: CSc1cccc(c1)CN1CCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C18H25N5OS/c1-21(2)18(24)19-11-15-10-16-13-22(7-8-23(16)20-15)12-14-5-4-6-17(9-14)25-3/h4-6,9-10H,7-8,11-13H2,1-3H3,(H,19,24)
• InChIKey: SDPCYBTYFCDNDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-[(5-{[3-(methylsulfanyl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]urea
• IUPAC Traditional name: 3,3-dimethyl-1-[(5-{[3-(methylsulfanyl)phenyl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]urea
• Synonyms: N,N-dimethyl-N'-({5-[3-(methylthio)benzyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.807043
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.070173
• LogD (pH = 7.4): 1.436838
• Log P: 1.5835626
• Molar Refractivity: 114.6492 cm^3
• Polarizability: 39.398697 Å^3
• Polar Surface Area: 53.4 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: 0.72
• LOG S: -2.44
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5