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

• ChemBase ID: 570452
• Molecular Formular: C20H24N4O4
• Molecular Mass: 384.42896
• Monoisotopic Mass: 384.17975527
• SMILES: c1(nn2c(c1)CN(C(=O)C)CC2)C(=O)NC(c1cc2c(OCCCO2)cc1)C
• Canonical SMILES: CC(=O)N1CCn2c(C1)cc(n2)C(=O)NC(c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C20H24N4O4/c1-13(15-4-5-18-19(10-15)28-9-3-8-27-18)21-20(26)17-11-16-12-23(14(2)25)6-7-24(16)22-17/h4-5,10-11,13H,3,6-9,12H2,1-2H3,(H,21,26)
• InChIKey: XOJYJOJZGHHGMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.146491
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4921793
• LogD (pH = 7.4): 0.49218017
• Log P: 0.49218026
• Molar Refractivity: 114.1411 cm^3
• Polarizability: 39.14016 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.55
• LOG S: -2.47
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 3