3-(2-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-oxoethyl)-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 665746
• Molecular Formular: C19H21N3O3S
• Molecular Mass: 371.45334
• Monoisotopic Mass: 371.13036255
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1Cc2n(nc(c2)Cc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)Cc1ccccc1)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C19H21N3O3S/c23-19(11-16-6-9-26(24,25)14-16)21-7-8-22-18(13-21)12-17(20-22)10-15-4-2-1-3-5-15/h1-6,9,12,16H,7-8,10-11,13-14H2
• InChIKey: POSOQBJITOWCOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-oxoethyl)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-(2-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-oxoethyl)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: 2-benzyl-5-[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.77587
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.49261358
• LogD (pH = 7.4): 0.49289247
• Log P: 0.49289605
• Molar Refractivity: 111.02 cm^3
• Polarizability: 38.76161 Å^3
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.65
• LOG S: -2.46
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 4