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

• ChemBase ID: 661629
• Molecular Formular: C18H24ClN5O
• Molecular Mass: 361.86906
• Monoisotopic Mass: 361.16693809
• SMILES: c1(nn2c(c1)CN(CC2)Cc1ccc(Cl)cc1)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CC2)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C18H24ClN5O/c1-22(2)8-7-20-18(25)17-11-16-13-23(9-10-24(16)21-17)12-14-3-5-15(19)6-4-14/h3-6,11H,7-10,12-13H2,1-2H3,(H,20,25)
• InChIKey: VWGJPOBADFCVEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: 5-(4-chlorobenzyl)-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): -1.1211203
• LogD (pH = 7.4): 0.7572083
• Log P: 1.8983078
• Molar Refractivity: 112.4522 cm^3
• Polarizability: 38.413322 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: 0.31
• LOG S: -3.41
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6