5-{[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase ID: 370255
• Molecular Formular: C17H23N3O5S
• Molecular Mass: 381.44662
• Monoisotopic Mass: 381.13584185
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)C(=O)O)CC1)C[C@@]12C([C@@H](CC1=O)CC2)(C)C
• Canonical SMILES: O=C1C[C@@H]2C([C@]1(CC2)CS(=O)(=O)N1CCn2c(C1)cc(n2)C(=O)O)(C)C
• InChI: InChI=1S/C17H23N3O5S/c1-16(2)11-3-4-17(16,14(21)7-11)10-26(24,25)19-5-6-20-12(9-19)8-13(18-20)15(22)23/h8,11H,3-7,9-10H2,1-2H3,(H,22,23)/t11-,17-/m1/s1
• InChIKey: IXLXVHHGABLDKG-PIGZYNQJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC Traditional name: 5-{[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• Synonyms: 5-({[(1S*,4R*)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methyl}sulfonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.164959
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5114899
• LogD (pH = 7.4): -2.6521978
• Log P: 0.79932594
• Molar Refractivity: 104.2982 cm^3
• Polarizability: 36.763817 Å^3
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.57
• LOG S: -3.32
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 3