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

• ChemBase ID: 729643
• Molecular Formular: C19H26N4O3S
• Molecular Mass: 390.49974
• Monoisotopic Mass: 390.17256171
• SMILES: n12nc(cc1CNCC2)CCC(=O)NC(c1ccc(S(=O)(=O)C)cc1)CC
• Canonical SMILES: CCC(c1ccc(cc1)S(=O)(=O)C)NC(=O)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H26N4O3S/c1-3-18(14-4-7-17(8-5-14)27(2,25)26)21-19(24)9-6-15-12-16-13-20-10-11-23(16)22-15/h4-5,7-8,12,18,20H,3,6,9-11,13H2,1-2H3,(H,21,24)
• InChIKey: ZZPGZKJTNIBEBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.823949
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5275569
• LogD (pH = 7.4): 0.14626318
• Log P: 0.58477634
• Molar Refractivity: 115.8806 cm^3
• Polarizability: 41.215427 Å^3
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.88
• LOG S: -2.6
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 7