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

• ChemBase ID: 841171
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 346.1641052
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)NCCO)CC2)c(occ1)C
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1ccoc1C
• InChI: InChI=1S/C17H22N4O4/c1-12-15(4-9-25-12)17(24)20-6-7-21-14(11-20)10-13(19-21)2-3-16(23)18-5-8-22/h4,9-10,22H,2-3,5-8,11H2,1H3,(H,18,23)
• InChIKey: KJNRYWBPZOXGHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9626665
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8053291
• LogD (pH = 7.4): -0.8052818
• Log P: -0.8052812
• Molar Refractivity: 102.5134 cm^3
• Polarizability: 34.127434 Å^3
• Polar Surface Area: 100.6 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: -1.49
• LOG S: -1.76
• Polar Surface Area: 100.6 Å^2
• Rotatable Bonds: 6