N-(3-methanesulfonamidophenyl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase ID: 684477
• Molecular Formular: C16H21N5O3S
• Molecular Mass: 363.43464
• Monoisotopic Mass: 363.13651056
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)CCc2nn3c(c2)CNCC3)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)NS(=O)(=O)C)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H21N5O3S/c1-25(23,24)20-14-4-2-3-12(9-14)18-16(22)6-5-13-10-15-11-17-7-8-21(15)19-13/h2-4,9-10,17,20H,5-8,11H2,1H3,(H,18,22)
• InChIKey: IOTJDUVGLAGJNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methanesulfonamidophenyl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC Traditional name: N-(3-methanesulfonamidophenyl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• Synonyms: N-{3-[(methylsulfonyl)amino]phenyl}-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.512669
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.6403146
• LogD (pH = 7.4): -0.96941763
• Log P: -0.649134
• Molar Refractivity: 106.5632 cm^3
• Polarizability: 36.88286 Å^3
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.35
• LOG S: -2.86
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 5