2-hydroxy-4-(methylsulfanyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}butanamide

• ChemBase ID: 671669
• Molecular Formular: C12H20N4O2S
• Molecular Mass: 284.3778
• Monoisotopic Mass: 284.1306969
• SMILES: n12nc(cc1CNCC2)CNC(=O)C(CCSC)O
• Canonical SMILES: CSCCC(C(=O)NCc1nn2c(c1)CNCC2)O
• InChI: InChI=1S/C12H20N4O2S/c1-19-5-2-11(17)12(18)14-7-9-6-10-8-13-3-4-16(10)15-9/h6,11,13,17H,2-5,7-8H2,1H3,(H,14,18)
• InChIKey: HKGVFZNTDBLVCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.841121
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.9579735
• LogD (pH = 7.4): -1.2896483
• Log P: -0.8630376
• Molar Refractivity: 86.7977 cm^3
• Polarizability: 29.34321 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.2
• LOG S: -1.56
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 6