2-oxo-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,2,3,4-tetrahydroquinoline-6-sulfonamide

• ChemBase ID: 362176
• Molecular Formular: C16H19N5O3S
• Molecular Mass: 361.41876
• Monoisotopic Mass: 361.12086049
• SMILES: S(=O)(=O)(c1cc2c(NC(=O)CC2)cc1)NCc1nn2c(c1)CNCC2
• Canonical SMILES: O=C1CCc2c(N1)ccc(c2)S(=O)(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H19N5O3S/c22-16-4-1-11-7-14(2-3-15(11)19-16)25(23,24)18-9-12-8-13-10-17-5-6-21(13)20-12/h2-3,7-8,17-18H,1,4-6,9-10H2,(H,19,22)
• InChIKey: NPOWUJGIDIBCEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,2,3,4-tetrahydroquinoline-6-sulfonamide
• IUPAC Traditional name: 2-oxo-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3,4-dihydro-1H-quinoline-6-sulfonamide
• Synonyms: 2-oxo-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,2,3,4-tetrahydroquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.173725
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.2068224
• LogD (pH = 7.4): -0.53947514
• Log P: -0.11304424
• Molar Refractivity: 105.3908 cm^3
• Polarizability: 36.13148 Å^3
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.34
• LOG S: -2.85
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 3