N-phenyl-5-(propane-2-sulfonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 616679
• Molecular Formular: C16H20N4O3S
• Molecular Mass: 348.42
• Monoisotopic Mass: 348.12561152
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)C(=O)Nc2ccccc2)CC1)C(C)C
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)S(=O)(=O)C(C)C)Nc1ccccc1
• InChI: InChI=1S/C16H20N4O3S/c1-12(2)24(22,23)19-8-9-20-14(11-19)10-15(18-20)16(21)17-13-6-4-3-5-7-13/h3-7,10,12H,8-9,11H2,1-2H3,(H,17,21)
• InChIKey: KBBZVOGJQPXDHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-5-(propane-2-sulfonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: N-phenyl-5-(propane-2-sulfonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: 5-(isopropylsulfonyl)-N-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.543555
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.368408
• LogD (pH = 7.4): 1.3684056
• Log P: 1.3684086
• Molar Refractivity: 103.8613 cm^3
• Polarizability: 35.427464 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.25
• LOG S: -2.81
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 3