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

• ChemBase ID: 611881
• Molecular Formular: C18H23FN6O2
• Molecular Mass: 374.4126232
• Monoisotopic Mass: 374.18665223
• SMILES: c12n(nc(c1)CNC(=O)NCc1c(F)cccc1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(NCc1ccccc1F)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C18H23FN6O2/c1-23(2)18(27)24-7-8-25-15(12-24)9-14(22-25)11-21-17(26)20-10-13-5-3-4-6-16(13)19/h3-6,9H,7-8,10-12H2,1-2H3,(H2,20,21,26)
• InChIKey: UILODKRBFWVXIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.848285
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.21504469
• LogD (pH = 7.4): 0.21507178
• Log P: 0.21507227
• Molar Refractivity: 109.9513 cm^3
• Polarizability: 37.00175 Å^3
• Polar Surface Area: 82.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.1
• LOG S: -3.33
• Polar Surface Area: 82.5 Å^2
• Rotatable Bonds: 4