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

• ChemBase ID: 506575
• Molecular Formular: C19H32N6O2
• Molecular Mass: 376.49638
• Monoisotopic Mass: 376.25867429
• SMILES: c12n(nc(c1)CNC(=O)CN1CCCCCCC1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(CN1CCCCCCC1)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C19H32N6O2/c1-22(2)19(27)24-10-11-25-17(14-24)12-16(21-25)13-20-18(26)15-23-8-6-4-3-5-7-9-23/h12H,3-11,13-15H2,1-2H3,(H,20,26)
• InChIKey: PIZCPVHFBHCMRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8375025
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5026226
• LogD (pH = 7.4): -0.7292381
• Log P: 0.08876864
• Molar Refractivity: 116.3219 cm^3
• Polarizability: 40.238255 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: 0.87
• LOG S: -2.69
• Polar Surface Area: 73.71 Å^2
• Rotatable Bonds: 4