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

• ChemBase ID: 723194
• Molecular Formular: C22H28N6O
• Molecular Mass: 392.49732
• Monoisotopic Mass: 392.23245955
• SMILES: n12c(cc(n1)CCC(=O)NC1CCCC1)CN(Cc1nc3c([nH]1)cccc3)CC2
• Canonical SMILES: O=C(NC1CCCC1)CCc1nn2c(c1)CN(CC2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H28N6O/c29-22(23-16-5-1-2-6-16)10-9-17-13-18-14-27(11-12-28(18)26-17)15-21-24-19-7-3-4-8-20(19)25-21/h3-4,7-8,13,16H,1-2,5-6,9-12,14-15H2,(H,23,29)(H,24,25)
• InChIKey: YKRWLTUKFFDDSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(1H-1,3-benzodiazol-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-N-cyclopentylpropanamide
• IUPAC Traditional name: 3-[5-(1H-1,3-benzodiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-N-cyclopentylpropanamide
• Synonyms: 3-[5-(1H-benzimidazol-2-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]-N-cyclopentylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480061
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1244134
• LogD (pH = 7.4): 1.8765677
• Log P: 1.9025449
• Molar Refractivity: 122.8796 cm^3
• Polarizability: 44.339012 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.72
• LOG S: -3.53
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 6