1-[2-(4-methylpiperazine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(propan-2-ylsulfanyl)ethan-1-one

• ChemBase ID: 653536
• Molecular Formular: C17H27N5O2S
• Molecular Mass: 365.49358
• Monoisotopic Mass: 365.18854613
• SMILES: c1(nn2c(c1)CN(C(=O)CSC(C)C)CC2)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1nn2c(c1)CN(CC2)C(=O)CSC(C)C
• InChI: InChI=1S/C17H27N5O2S/c1-13(2)25-12-16(23)21-8-9-22-14(11-21)10-15(18-22)17(24)20-6-4-19(3)5-7-20/h10,13H,4-9,11-12H2,1-3H3
• InChIKey: XLPXSKOUCKXLJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-methylpiperazine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(propan-2-ylsulfanyl)ethan-1-one
• IUPAC Traditional name: 2-(isopropylsulfanyl)-1-[2-(4-methylpiperazine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
• Synonyms: 5-[(isopropylthio)acetyl]-2-[(4-methylpiperazin-1-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1487416
• LogD (pH = 7.4): -0.042690802
• Log P: 0.028237171
• Molar Refractivity: 111.9797 cm^3
• Polarizability: 38.28835 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.35
• LOG S: -3.47
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 4