2-({2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetamido}methyl)-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase ID: 458818
• Molecular Formular: C18H28N6O2
• Molecular Mass: 360.45392
• Monoisotopic Mass: 360.22737417
• SMILES: c12n(nc(c1)CNC(=O)CN1[C@@H]3C[C@H](C1)CC3)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(CN1C[C@H]2C[C@@H]1CC2)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C18H28N6O2/c1-21(2)18(26)22-5-6-24-16(11-22)8-14(20-24)9-19-17(25)12-23-10-13-3-4-15(23)7-13/h8,13,15H,3-7,9-12H2,1-2H3,(H,19,25)/t13-,15+/m1/s1
• InChIKey: VXIPYLAWGQQZKS-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetamido}methyl)-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC Traditional name: 2-({2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetamido}methyl)-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• Synonyms: 2-({[(1S*,4R*)-2-azabicyclo[2.2.1]hept-2-ylacetyl]amino}methyl)-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.70758
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1625044
• LogD (pH = 7.4): -1.4235526
• Log P: -0.8491617
• Molar Refractivity: 109.5301 cm^3
• Polarizability: 37.682888 Å^3
• Polar Surface Area: 73.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.41
• LOG S: -2.79
• Polar Surface Area: 73.71 Å^2
• Rotatable Bonds: 4