5-[(3,5-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 835532
• Molecular Formular: C18H23F2N5O
• Molecular Mass: 363.4049264
• Monoisotopic Mass: 363.18706682
• SMILES: c1(nn2c(c1)CN(Cc1cc(cc(c1)F)F)CC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CC2)Cc1cc(F)cc(c1)F)C
• InChI: InChI=1S/C18H23F2N5O/c1-23(2)4-3-21-18(26)17-10-16-12-24(5-6-25(16)22-17)11-13-7-14(19)9-15(20)8-13/h7-10H,3-6,11-12H2,1-2H3,(H,21,26)
• InChIKey: DDBABZSANUXCAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3,5-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-[(3,5-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: 5-(3,5-difluorobenzyl)-N-[2-(dimethylamino)ethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.045844
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.359589
• LogD (pH = 7.4): 0.43981194
• Log P: 1.579667
• Molar Refractivity: 108.0802 cm^3
• Polarizability: 35.933136 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.14
• LOG S: -3.04
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6