5-(oxane-2-carbonyl)-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 556485
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: c1(nn2c(c1)CN(C(=O)C1OCCCC1)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1)C1CCCCO1
• InChI: InChI=1S/C19H22N4O3/c24-18(20-14-6-2-1-3-7-14)16-12-15-13-22(9-10-23(15)21-16)19(25)17-8-4-5-11-26-17/h1-3,6-7,12,17H,4-5,8-11,13H2,(H,20,24)
• InChIKey: QITFAMQFPBWBCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(oxane-2-carbonyl)-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-(oxane-2-carbonyl)-N-phenyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: N-phenyl-5-(tetrahydro-2H-pyran-2-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.548401
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6838087
• LogD (pH = 7.4): 1.6838062
• Log P: 1.6838092
• Molar Refractivity: 109.186 cm^3
• Polarizability: 36.79767 Å^3
• Polar Surface Area: 76.46 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: 1.32
• LOG S: -2.91
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 3