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

• ChemBase ID: 758083
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: c12n(nc(c1)CNC(=O)CCc1c(onc1C)C)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(CCc1c(C)noc1C)NCc1cc2n(n1)CCN(C2)C1CCCCC1
• InChI: InChI=1S/C21H31N5O2/c1-15-20(16(2)28-24-15)8-9-21(27)22-13-17-12-19-14-25(10-11-26(19)23-17)18-6-4-3-5-7-18/h12,18H,3-11,13-14H2,1-2H3,(H,22,27)
• InChIKey: BGYNXFLFLRVACJ-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-(dimethyl-1,2-oxazol-4-yl)propanamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3-(dimethyl-1,2-oxazol-4-yl)propanamide
• Synonyms: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-3-(3,5-dimethylisoxazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.010721
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.30306834
• LogD (pH = 7.4): 1.4059575
• Log P: 1.8907217
• Molar Refractivity: 120.3279 cm^3
• Polarizability: 41.382133 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.23
• LOG S: -3.06
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6