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

• ChemBase ID: 718456
• Molecular Formular: C15H19FN4O3S
• Molecular Mass: 354.3997632
• Monoisotopic Mass: 354.11618971
• SMILES: S(=O)(=O)(NCc1nn2c(c1)CNCC2)CCOc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1OCCS(=O)(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C15H19FN4O3S/c16-14-3-1-2-4-15(14)23-7-8-24(21,22)18-10-12-9-13-11-17-5-6-20(13)19-12/h1-4,9,17-18H,5-8,10-11H2
• InChIKey: LFRDYGFBFQWNGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.427858
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.925323
• LogD (pH = 7.4): -0.26129854
• Log P: 0.028521577
• Molar Refractivity: 98.0063 cm^3
• Polarizability: 34.246452 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.16
• LOG S: -1.95
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 6