N-(2-hydroxyethyl)-3-[5-(thiophene-2-sulfonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide

• ChemBase ID: 642306
• Molecular Formular: C15H20N4O4S2
• Molecular Mass: 384.4737
• Monoisotopic Mass: 384.09259714
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CCC(=O)NCCO)CC1)c1sccc1
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CC2)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C15H20N4O4S2/c20-8-5-16-14(21)4-3-12-10-13-11-18(6-7-19(13)17-12)25(22,23)15-2-1-9-24-15/h1-2,9-10,20H,3-8,11H2,(H,16,21)
• InChIKey: AEKLUBLFNVRTJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-3-[5-(thiophene-2-sulfonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-3-[5-(thiophene-2-sulfonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• Synonyms: N-(2-hydroxyethyl)-3-[5-(2-thienylsulfonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.653787
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4433072
• LogD (pH = 7.4): -0.44326025
• Log P: -0.44325966
• Molar Refractivity: 104.1955 cm^3
• Polarizability: 36.671967 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.05
• LOG S: -2.42
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 6