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

• ChemBase ID: 607563
• Molecular Formular: C15H21N7O2
• Molecular Mass: 331.37294
• Monoisotopic Mass: 331.17567295
• SMILES: c12n(nc(c1)CNC(=O)Cn1cncc1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(Cn1cncc1)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C15H21N7O2/c1-19(2)15(24)21-5-6-22-13(9-21)7-12(18-22)8-17-14(23)10-20-4-3-16-11-20/h3-4,7,11H,5-6,8-10H2,1-2H3,(H,17,23)
• InChIKey: IWFAWWFCCIFXEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.264106
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2862983
• LogD (pH = 7.4): -1.8218374
• Log P: -1.7624525
• Molar Refractivity: 98.8993 cm^3
• Polarizability: 33.01546 Å^3
• Polar Surface Area: 88.29 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: -1.65
• LOG S: -1.52
• Polar Surface Area: 88.29 Å^2
• Rotatable Bonds: 4