2-hydroxy-4-methyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}quinoline-6-sulfonamide

• ChemBase ID: 758689
• Molecular Formular: C17H19N5O3S
• Molecular Mass: 373.42946
• Monoisotopic Mass: 373.12086049
• SMILES: S(=O)(=O)(c1cc2c(nc(cc2C)O)cc1)NCc1nn2c(c1)CNCC2
• Canonical SMILES: Oc1cc(C)c2c(n1)ccc(c2)S(=O)(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H19N5O3S/c1-11-6-17(23)20-16-3-2-14(8-15(11)16)26(24,25)19-9-12-7-13-10-18-4-5-22(13)21-12/h2-3,6-8,18-19H,4-5,9-10H2,1H3,(H,20,23)
• InChIKey: ICAFHAVXYPZCMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.126605
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.7883883
• LogD (pH = 7.4): 0.8790016
• Log P: 1.3055509
• Molar Refractivity: 108.5198 cm^3
• Polarizability: 39.07362 Å^3
• Polar Surface Area: 109.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.33
• LOG S: -1.2
• Polar Surface Area: 109.14 Å^2
• Rotatable Bonds: 3