2-({[(3-fluorophenyl)carbamoyl]amino}methyl)-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase ID: 740959
• Molecular Formular: C17H21FN6O2
• Molecular Mass: 360.3860432
• Monoisotopic Mass: 360.17100216
• SMILES: c12n(nc(c1)CNC(=O)Nc1cc(F)ccc1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(Nc1cccc(c1)F)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C17H21FN6O2/c1-22(2)17(26)23-6-7-24-15(11-23)9-14(21-24)10-19-16(25)20-13-5-3-4-12(18)8-13/h3-5,8-9H,6-7,10-11H2,1-2H3,(H2,19,20,25)
• InChIKey: MLPDFSBCZTYNLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(3-fluorophenyl)carbamoyl]amino}methyl)-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC Traditional name: 2-({[(3-fluorophenyl)carbamoyl]amino}methyl)-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• Synonyms: 2-[({[(3-fluorophenyl)amino]carbonyl}amino)methyl]-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.988078
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.50814
• LogD (pH = 7.4): 0.5081662
• Log P: 0.5081676
• Molar Refractivity: 106.8971 cm^3
• Polarizability: 35.165413 Å^3
• Polar Surface Area: 82.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.88
• LOG S: -2.58
• Polar Surface Area: 82.5 Å^2
• Rotatable Bonds: 3