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

• ChemBase ID: 641930
• Molecular Formular: C17H28N4O2
• Molecular Mass: 320.42982
• Monoisotopic Mass: 320.22122616
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCN(C2)C1CCCCC1
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C17H28N4O2/c22-11-8-18-17(23)7-6-14-12-16-13-20(9-10-21(16)19-14)15-4-2-1-3-5-15/h12,15,22H,1-11,13H2,(H,18,23)
• InChIKey: CMLISQLVTSOUBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-(2-hydroxyethyl)propanamide
• IUPAC Traditional name: 3-{5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-(2-hydroxyethyl)propanamide
• Synonyms: 3-(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-N-(2-hydroxyethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.089343
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6297151
• LogD (pH = 7.4): 0.08186498
• Log P: 0.5731137
• Molar Refractivity: 100.9228 cm^3
• Polarizability: 34.739075 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.08
• LOG S: -2.92
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6