4-methoxy-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-5,6,7,8-tetrahydronaphthalene-1-sulfonamide

• ChemBase ID: 779799
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: S(=O)(=O)(c1c2c(c(cc1)OC)CCCC2)NCc1nn2c(c1)CNCC2
• Canonical SMILES: COc1ccc(c2c1CCCC2)S(=O)(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H24N4O3S/c1-25-17-6-7-18(16-5-3-2-4-15(16)17)26(23,24)20-11-13-10-14-12-19-8-9-22(14)21-13/h6-7,10,19-20H,2-5,8-9,11-12H2,1H3
• InChIKey: OTASZNGCYHCSAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-5,6,7,8-tetrahydronaphthalene-1-sulfonamide
• IUPAC Traditional name: 4-methoxy-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-5,6,7,8-tetrahydronaphthalene-1-sulfonamide
• Synonyms: 4-methoxy-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-5,6,7,8-tetrahydronaphthalene-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.635483
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.45566833
• LogD (pH = 7.4): 1.2120943
• Log P: 1.6381657
• Molar Refractivity: 111.2083 cm^3
• Polarizability: 39.109333 Å^3
• Polar Surface Area: 85.25 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: 2.04
• LOG S: -2.68
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 4