N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3-methanesulfonamidopropanamide

• ChemBase ID: 492576
• Molecular Formular: C17H29N5O3S
• Molecular Mass: 383.50886
• Monoisotopic Mass: 383.19911081
• SMILES: c12n(nc(c1)CNC(=O)CCNS(=O)(=O)C)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CC2)C1CCCCC1)CCNS(=O)(=O)C
• InChI: InChI=1S/C17H29N5O3S/c1-26(24,25)19-8-7-17(23)18-12-14-11-16-13-21(9-10-22(16)20-14)15-5-3-2-4-6-15/h11,15,19H,2-10,12-13H2,1H3,(H,18,23)
• InChIKey: GLCPXBAZBDYOMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3-methanesulfonamidopropanamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3-methanesulfonamidopropanamide
• Synonyms: N~1~-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-N~3~-(methylsulfonyl)-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.219846
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6506264
• LogD (pH = 7.4): -0.94171107
• Log P: -0.4568954
• Molar Refractivity: 110.9257 cm^3
• Polarizability: 39.475555 Å^3
• Polar Surface Area: 96.33 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: -0.54
• LOG S: -2.85
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 6