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

• ChemBase ID: 350194
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: c1(c(onc1C)C)CN1Cc2n(nc(c2)CCC(=O)NCCO)CC1
• Canonical SMILES: OCCNC(=O)CCc1cc2n(n1)CCN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C17H25N5O3/c1-12-16(13(2)25-20-12)11-21-6-7-22-15(10-21)9-14(19-22)3-4-17(24)18-5-8-23/h9,23H,3-8,10-11H2,1-2H3,(H,18,24)
• InChIKey: XLCQQTULORAWHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.089526
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3584386
• LogD (pH = 7.4): -0.82002705
• Log P: -0.8062068
• Molar Refractivity: 105.7044 cm^3
• Polarizability: 35.41043 Å^3
• Polar Surface Area: 96.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.73
• LOG S: -1.57
• Polar Surface Area: 96.42 Å^2
• Rotatable Bonds: 7