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

• ChemBase ID: 344456
• Molecular Formular: C17H27N5O3
• Molecular Mass: 349.42798
• Monoisotopic Mass: 349.21138975
• SMILES: n12c(cc(n1)CCC(=O)NCCO)CN(CC2)CCN1C(=O)CCC1
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CC2)CCN1CCCC1=O
• InChI: InChI=1S/C17H27N5O3/c23-11-5-18-16(24)4-3-14-12-15-13-20(8-10-22(15)19-14)7-9-21-6-1-2-17(21)25/h12,23H,1-11,13H2,(H,18,24)
• InChIKey: SRKVVJCVMJOLLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.156678
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3860419
• LogD (pH = 7.4): -1.7712562
• Log P: -1.753615
• Molar Refractivity: 105.0942 cm^3
• Polarizability: 35.992268 Å^3
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -2.23
• LOG S: -1.15
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 8