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

• ChemBase ID: 393088
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: c12n(nc(c1)Cc1ccccc1)CCN(C(=O)c1c(O)cncc1)C2
• Canonical SMILES: Oc1cnccc1C(=O)N1CCn2c(C1)cc(n2)Cc1ccccc1
• InChI: InChI=1S/C19H18N4O2/c24-18-12-20-7-6-17(18)19(25)22-8-9-23-16(13-22)11-15(21-23)10-14-4-2-1-3-5-14/h1-7,11-12,24H,8-10,13H2
• InChIKey: KOQNDIKIFQWJCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3831024
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2539124
• LogD (pH = 7.4): 1.9668095
• Log P: 2.2665198
• Molar Refractivity: 105.4917 cm^3
• Polarizability: 35.423866 Å^3
• Polar Surface Area: 71.25 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: 1.35
• LOG S: -2.79
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3