1,3,5-trimethyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1H-pyrazole-4-sulfonamide

• ChemBase ID: 627483
• Molecular Formular: C17H28N6O2S
• Molecular Mass: 380.50822
• Monoisotopic Mass: 380.19944517
• SMILES: c1(S(=O)(=O)NCc2nn3c(c2)CN(CC3)CC(C)C)c(nn(c1C)C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNS(=O)(=O)c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C17H28N6O2S/c1-12(2)10-22-6-7-23-16(11-22)8-15(20-23)9-18-26(24,25)17-13(3)19-21(5)14(17)4/h8,12,18H,6-7,9-11H2,1-5H3
• InChIKey: FSGPOYGSAPSWSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trimethyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1H-pyrazole-4-sulfonamide
• IUPAC Traditional name: 1,3,5-trimethyl-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}pyrazole-4-sulfonamide
• Synonyms: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-1,3,5-trimethyl-1H-pyrazole-4-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.318231
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7769293
• LogD (pH = 7.4): -0.013229211
• Log P: 0.53038466
• Molar Refractivity: 124.9464 cm^3
• Polarizability: 39.590363 Å^3
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.95
• LOG S: -1.78
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 5