N-phenyl-5-[2-(propan-2-ylsulfanyl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 540050
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: c1(nn2c(c1)CN(C(=O)CSC(C)C)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: CC(SCC(=O)N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1)C
• InChI: InChI=1S/C18H22N4O2S/c1-13(2)25-12-17(23)21-8-9-22-15(11-21)10-16(20-22)18(24)19-14-6-4-3-5-7-14/h3-7,10,13H,8-9,11-12H2,1-2H3,(H,19,24)
• InChIKey: UUTYHXUCFHBOPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-5-[2-(propan-2-ylsulfanyl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-[2-(isopropylsulfanyl)acetyl]-N-phenyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: 5-[(isopropylthio)acetyl]-N-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.548407
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9750094
• LogD (pH = 7.4): 1.975007
• Log P: 1.9750099
• Molar Refractivity: 112.5913 cm^3
• Polarizability: 38.03953 Å^3
• Polar Surface Area: 67.23 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: 1.84
• LOG S: -3.38
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5