5-acetyl-N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 773813
• Molecular Formular: C21H25N5O3
• Molecular Mass: 395.4549
• Monoisotopic Mass: 395.19573969
• SMILES: c1(nn2c(c1)CN(C(=O)C)CC2)C(=O)NCc1nc2c(o1)ccc(c2)C(C)(C)C
• Canonical SMILES: CC(=O)N1CCn2c(C1)cc(n2)C(=O)NCc1nc2c(o1)ccc(c2)C(C)(C)C
• InChI: InChI=1S/C21H25N5O3/c1-13(27)25-7-8-26-15(12-25)10-17(24-26)20(28)22-11-19-23-16-9-14(21(2,3)4)5-6-18(16)29-19/h5-6,9-10H,7-8,11-12H2,1-4H3,(H,22,28)
• InChIKey: WPUOSACKGMPFCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-acetyl-N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: 5-acetyl-N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6731415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4673536
• LogD (pH = 7.4): 1.467355
• Log P: 1.4673553
• Molar Refractivity: 118.5575 cm^3
• Polarizability: 41.89079 Å^3
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.25
• LOG S: -3.15
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 4