5-(1,3-benzoxazol-2-yl)-N-[2-(dimethylamino)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 552566
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: c1(nc2c(o1)cccc2)N1Cc2n(nc(c2)C(=O)NCCN(C)C)CC1
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CC2)c1nc2c(o1)cccc2)C
• InChI: InChI=1S/C18H22N6O2/c1-22(2)8-7-19-17(25)15-11-13-12-23(9-10-24(13)21-15)18-20-14-5-3-4-6-16(14)26-18/h3-6,11H,7-10,12H2,1-2H3,(H,19,25)
• InChIKey: NQIBLOXATUDTHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.044358
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3959742
• LogD (pH = 7.4): 0.35261264
• Log P: 1.4917798
• Molar Refractivity: 109.6717 cm^3
• Polarizability: 37.813805 Å^3
• Polar Surface Area: 79.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.14
• LOG S: -3.21
• Polar Surface Area: 79.43 Å^2
• Rotatable Bonds: 5