N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-(methylsulfanyl)benzamide

• ChemBase ID: 631774
• Molecular Formular: C21H28N4OS
• Molecular Mass: 384.53822
• Monoisotopic Mass: 384.19838254
• SMILES: c12n(nc(c1)CNC(=O)c1c(SC)cccc1)CCN(C2)C1CCCCC1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C21H28N4OS/c1-27-20-10-6-5-9-19(20)21(26)22-14-16-13-18-15-24(11-12-25(18)23-16)17-7-3-2-4-8-17/h5-6,9-10,13,17H,2-4,7-8,11-12,14-15H2,1H3,(H,22,26)
• InChIKey: SKWBSVGYQRXFPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-(methylsulfanyl)benzamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-(methylsulfanyl)benzamide
• Synonyms: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-(methylthio)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.254522
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2049947
• LogD (pH = 7.4): 2.9139664
• Log P: 3.398728
• Molar Refractivity: 123.2512 cm^3
• Polarizability: 42.848965 Å^3
• Polar Surface Area: 50.16 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: 3.22
• LOG S: -4.75
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5