1-{[5-(2-fluorobenzoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}azocane

• ChemBase ID: 436076
• Molecular Formular: C21H27FN4O
• Molecular Mass: 370.4636832
• Monoisotopic Mass: 370.21688972
• SMILES: c12n(nc(c1)CN1CCCCCCC1)CCN(C(=O)c1c(F)cccc1)C2
• Canonical SMILES: Fc1ccccc1C(=O)N1CCn2c(C1)cc(n2)CN1CCCCCCC1
• InChI: InChI=1S/C21H27FN4O/c22-20-9-5-4-8-19(20)21(27)25-12-13-26-18(16-25)14-17(23-26)15-24-10-6-2-1-3-7-11-24/h4-5,8-9,14H,1-3,6-7,10-13,15-16H2
• InChIKey: LXZKAONTXDBMDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(2-fluorobenzoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}azocane
• IUPAC Traditional name: 1-{[5-(2-fluorobenzoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}azocane
• Synonyms: 2-(1-azocanylmethyl)-5-(2-fluorobenzoyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5056025
• LogD (pH = 7.4): 2.2781923
• Log P: 3.0771217
• Molar Refractivity: 115.9352 cm^3
• Polarizability: 39.543304 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.27
• LOG S: -2.99
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3