2-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-4-methylphenol

• ChemBase ID: 485918
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: c12n(nc(c1)Cc1ccccc1)CCN(C(=O)c1c(ccc(c1)C)O)C2
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1CCn2c(C1)cc(n2)Cc1ccccc1)O
• InChI: InChI=1S/C21H21N3O2/c1-15-7-8-20(25)19(11-15)21(26)23-9-10-24-18(14-23)13-17(22-24)12-16-5-3-2-4-6-16/h2-8,11,13,25H,9-10,12,14H2,1H3
• InChIKey: NRHYJWGNLHKRBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-4-methylphenol
• IUPAC Traditional name: 2-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-4-methylphenol
• Synonyms: 2-[(2-benzyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)carbonyl]-4-methylphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.525114
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9969244
• LogD (pH = 7.4): 3.9664347
• Log P: 3.9976137
• Molar Refractivity: 112.6898 cm^3
• Polarizability: 38.07713 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.42
• LOG S: -3.22
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3