1-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-phenoxypropan-1-one

• ChemBase ID: 551485
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c12n(nc(c1)Cc1ccccc1)CCN(C(=O)C(Oc1ccccc1)C)C2
• Canonical SMILES: CC(C(=O)N1CCn2c(C1)cc(n2)Cc1ccccc1)Oc1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-17(27-21-10-6-3-7-11-21)22(26)24-12-13-25-20(16-24)15-19(23-25)14-18-8-4-2-5-9-18/h2-11,15,17H,12-14,16H2,1H3
• InChIKey: GSFYVWKSSZWOLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-phenoxypropan-1-one
• IUPAC Traditional name: 1-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-phenoxypropan-1-one
• Synonyms: 2-benzyl-5-(2-phenoxypropanoyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.219063
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3689687
• LogD (pH = 7.4): 3.3692474
• Log P: 3.369251
• Molar Refractivity: 115.4532 cm^3
• Polarizability: 40.288197 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.98
• LOG S: -4.38
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5