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

• ChemBase ID: 554258
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCN(C(=O)C(n1cccc1)C)C2
• Canonical SMILES: OCCNC(=O)CCc1cc2n(n1)CCN(C2)C(=O)C(n1cccc1)C
• InChI: InChI=1S/C18H25N5O3/c1-14(21-7-2-3-8-21)18(26)22-9-10-23-16(13-22)12-15(20-23)4-5-17(25)19-6-11-24/h2-3,7-8,12,14,24H,4-6,9-11,13H2,1H3,(H,19,25)
• InChIKey: SUZWLPQSYSYZLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.017986
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4524111
• LogD (pH = 7.4): -0.45236385
• Log P: -0.45236322
• Molar Refractivity: 107.8281 cm^3
• Polarizability: 37.041172 Å^3
• Polar Surface Area: 92.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.15
• LOG S: -2.15
• Polar Surface Area: 92.39 Å^2
• Rotatable Bonds: 7