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

• ChemBase ID: 829005
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: n12c(cc(n1)CCC(=O)NCCO)CN(Cc1nc3c(cc1)cccc3)CC2
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CC2)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C21H25N5O2/c27-12-9-22-21(28)8-7-17-13-19-15-25(10-11-26(19)24-17)14-18-6-5-16-3-1-2-4-20(16)23-18/h1-6,13,27H,7-12,14-15H2,(H,22,28)
• InChIKey: DWHNREJSQCRUSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.128004
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3221855
• LogD (pH = 7.4): 0.6835571
• Log P: 0.73744285
• Molar Refractivity: 117.9203 cm^3
• Polarizability: 42.4566 Å^3
• Polar Surface Area: 83.28 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: -0.65
• LOG S: -2.72
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7