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

• ChemBase ID: 725376
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c12n(nc(c1)Cc1ccccc1)CCN(C(=O)C(OCCC)C)C2
• Canonical SMILES: CCCOC(C(=O)N1CCn2c(C1)cc(n2)Cc1ccccc1)C
• InChI: InChI=1S/C19H25N3O2/c1-3-11-24-15(2)19(23)21-9-10-22-18(14-21)13-17(20-22)12-16-7-5-4-6-8-16/h4-8,13,15H,3,9-12,14H2,1-2H3
• InChIKey: IXDBSQXKQZILKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5572739
• LogD (pH = 7.4): 2.5575526
• Log P: 2.5575562
• Molar Refractivity: 105.2171 cm^3
• Polarizability: 36.23135 Å^3
• Polar Surface Area: 47.36 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: 2.56
• LOG S: -3.77
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6