3-[5-(2-phenylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase ID: 369418
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: n12c(cc(n1)CCC(=O)N1CCCC1)CN(CC(c1ccccc1)C)CC2
• Canonical SMILES: O=C(N1CCCC1)CCc1nn2c(c1)CN(CC2)CC(c1ccccc1)C
• InChI: InChI=1S/C22H30N4O/c1-18(19-7-3-2-4-8-19)16-24-13-14-26-21(17-24)15-20(23-26)9-10-22(27)25-11-5-6-12-25/h2-4,7-8,15,18H,5-6,9-14,16-17H2,1H3
• InChIKey: GZJCBUQGLLUWOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2-phenylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-[5-(2-phenylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one
• Synonyms: 2-[3-oxo-3-(1-pyrrolidinyl)propyl]-5-(2-phenylpropyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3358584
• LogD (pH = 7.4): 2.0269864
• Log P: 2.471526
• Molar Refractivity: 119.8932 cm^3
• Polarizability: 41.789135 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.23
• LOG S: -3.78
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6