2-{[(1,3-benzoxazol-2-yl)amino]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase ID: 379094
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: c12n(nc(c1)CNc1nc3c(o1)cccc3)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNc1nc2c(o1)cccc2)N(C)C
• InChI: InChI=1S/C17H20N6O2/c1-21(2)17(24)22-7-8-23-13(11-22)9-12(20-23)10-18-16-19-14-5-3-4-6-15(14)25-16/h3-6,9H,7-8,10-11H2,1-2H3,(H,18,19)
• InChIKey: VVBZNUWNWABXGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1,3-benzoxazol-2-yl)amino]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC Traditional name: 2-[(1,3-benzoxazol-2-ylamino)methyl]-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• Synonyms: 2-[(1,3-benzoxazol-2-ylamino)methyl]-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.076834
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.74122286
• LogD (pH = 7.4): 0.74118495
• Log P: 0.7412725
• Molar Refractivity: 104.5765 cm^3
• Polarizability: 35.871178 Å^3
• Polar Surface Area: 79.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.11
• LOG S: -2.63
• Polar Surface Area: 79.43 Å^2
• Rotatable Bonds: 3