2-(naphthalen-1-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}ethane-1-sulfonamide

• ChemBase ID: 835654
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: S(=O)(=O)(NCc1nn2c(c1)CNCC2)CCc1c2c(ccc1)cccc2
• Canonical SMILES: O=S(=O)(NCc1nn2c(c1)CNCC2)CCc1cccc2c1cccc2
• InChI: InChI=1S/C19H22N4O2S/c24-26(25,21-13-17-12-18-14-20-9-10-23(18)22-17)11-8-16-6-3-5-15-4-1-2-7-19(15)16/h1-7,12,20-21H,8-11,13-14H2
• InChIKey: HPYJUCQBIVAIEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(naphthalen-1-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}ethane-1-sulfonamide
• IUPAC Traditional name: 2-(naphthalen-1-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}ethanesulfonamide
• Synonyms: 2-(1-naphthyl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)ethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.772913
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7097714
• LogD (pH = 7.4): 0.9564373
• Log P: 1.3838569
• Molar Refractivity: 113.0555 cm^3
• Polarizability: 41.300407 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.34
• LOG S: -2.04
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5