4-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-3-methylphenol

• ChemBase ID: 724850
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: c12n(nc(c1)Cc1ccccc1)CCN(C(=O)c1c(cc(cc1)O)C)C2
• Canonical SMILES: Oc1ccc(c(c1)C)C(=O)N1CCn2c(C1)cc(n2)Cc1ccccc1
• InChI: InChI=1S/C21H21N3O2/c1-15-11-19(25)7-8-20(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: CVPHOIFGTOTDIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-3-methylphenol
• IUPAC Traditional name: 4-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-3-methylphenol
• Synonyms: 4-[(2-benzyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)carbonyl]-3-methylphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.57806
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3469708
• LogD (pH = 7.4): 3.319886
• Log P: 3.3476136
• Molar Refractivity: 112.6898 cm^3
• Polarizability: 38.076077 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: 2.06
• LOG S: -2.91
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3