2-benzyl-N-(4-methoxyphenyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase ID: 585639
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c12n(nc(c1)Cc1ccccc1)CCN(C(=O)Nc1ccc(cc1)OC)C2
• Canonical SMILES: COc1ccc(cc1)NC(=O)N1CCn2c(C1)cc(n2)Cc1ccccc1
• InChI: InChI=1S/C21H22N4O2/c1-27-20-9-7-17(8-10-20)22-21(26)24-11-12-25-19(15-24)14-18(23-25)13-16-5-3-2-4-6-16/h2-10,14H,11-13,15H2,1H3,(H,22,26)
• InChIKey: UBOUDRGCLYBFMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-(4-methoxyphenyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC Traditional name: 2-benzyl-N-(4-methoxyphenyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• Synonyms: 2-benzyl-N-(4-methoxyphenyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.986955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0333285
• LogD (pH = 7.4): 3.0336072
• Log P: 3.0336108
• Molar Refractivity: 116.5922 cm^3
• Polarizability: 39.56611 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.28
• LOG S: -3.79
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4