3-{5-[(2R)-oxolane-2-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-(propan-2-yl)propanamide

• ChemBase ID: 742759
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: c12n(nc(c1)CCC(=O)NC(C)C)CCN(C(=O)[C@@H]1OCCC1)C2
• Canonical SMILES: CC(NC(=O)CCc1cc2n(n1)CCN(C2)C(=O)[C@H]1CCCO1)C
• InChI: InChI=1S/C17H26N4O3/c1-12(2)18-16(22)6-5-13-10-14-11-20(7-8-21(14)19-13)17(23)15-4-3-9-24-15/h10,12,15H,3-9,11H2,1-2H3,(H,18,22)/t15-/m1/s1
• InChIKey: XMQXPALHSRUOSN-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(2R)-oxolane-2-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-(propan-2-yl)propanamide
• IUPAC Traditional name: N-isopropyl-3-{5-[(2R)-oxolane-2-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• Synonyms: N-isopropyl-3-{5-[(2R)-tetrahydro-2-furanylcarbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.319136
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.09219317
• LogD (pH = 7.4): -0.09214589
• Log P: -0.09214528
• Molar Refractivity: 100.7946 cm^3
• Polarizability: 34.609898 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.27
• LOG S: -1.86
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5