4-methanesulfonyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}benzamide

• ChemBase ID: 762611
• Molecular Formular: C15H18N4O3S
• Molecular Mass: 334.39342
• Monoisotopic Mass: 334.10996146
• SMILES: n12nc(cc1CNCC2)CNC(=O)c1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)C)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C15H18N4O3S/c1-23(21,22)14-4-2-11(3-5-14)15(20)17-9-12-8-13-10-16-6-7-19(13)18-12/h2-5,8,16H,6-7,9-10H2,1H3,(H,17,20)
• InChIKey: LARMMIVSMYAAIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}benzamide
• IUPAC Traditional name: 4-methanesulfonyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}benzamide
• Synonyms: 4-(methylsulfonyl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.73438
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6664238
• LogD (pH = 7.4): -0.99810034
• Log P: -0.5714992
• Molar Refractivity: 98.187 cm^3
• Polarizability: 33.66698 Å^3
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.23
• LOG S: -1.9
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 4