butyl 2-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate

• ChemBase ID: 785586
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: c12n(nc(c1)CN(Cc1oncc1)C)CCN(C(=O)OCCCC)C2
• Canonical SMILES: CCCCOC(=O)N1CCn2c(C1)cc(n2)CN(Cc1ccno1)C
• InChI: InChI=1S/C17H25N5O3/c1-3-4-9-24-17(23)21-7-8-22-15(12-21)10-14(19-22)11-20(2)13-16-5-6-18-25-16/h5-6,10H,3-4,7-9,11-13H2,1-2H3
• InChIKey: FSFWPRKIDLSTBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 2-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• IUPAC Traditional name: butyl 2-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• Synonyms: butyl 2-{[(5-isoxazolylmethyl)(methyl)amino]methyl}-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7140368
• LogD (pH = 7.4): 1.2779337
• Log P: 1.2929516
• Molar Refractivity: 105.1336 cm^3
• Polarizability: 35.708065 Å^3
• Polar Surface Area: 76.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.45
• LOG S: -1.11
• Polar Surface Area: 76.63 Å^2
• Rotatable Bonds: 8