1-({2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}sulfonyl)azepane

• ChemBase ID: 816971
• Molecular Formular: C19H26N4O2S
• Molecular Mass: 374.50034
• Monoisotopic Mass: 374.17764709
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)Cc2ccccc2)CC1)N1CCCCCC1
• Canonical SMILES: O=S(=O)(N1CCn2c(C1)cc(n2)Cc1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C19H26N4O2S/c24-26(25,21-10-6-1-2-7-11-21)22-12-13-23-19(16-22)15-18(20-23)14-17-8-4-3-5-9-17/h3-5,8-9,15H,1-2,6-7,10-14,16H2
• InChIKey: BBBMNLQFPNAPQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}sulfonyl)azepane
• IUPAC Traditional name: 1-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl}azepane
• Synonyms: 5-(azepan-1-ylsulfonyl)-2-benzyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0645735
• LogD (pH = 7.4): 2.064851
• Log P: 2.0648544
• Molar Refractivity: 113.9093 cm^3
• Polarizability: 40.442635 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.42
• LOG S: -3.14
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 2