5-[2-(2-methyl-1H-imidazol-1-yl)propanoyl]-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 647133
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: c1(nn2c(c1)CN(C(=O)C(n1c(ncc1)C)C)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(C(n1ccnc1C)C)N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C20H22N6O2/c1-14(25-9-8-21-15(25)2)20(28)24-10-11-26-17(13-24)12-18(23-26)19(27)22-16-6-4-3-5-7-16/h3-9,12,14H,10-11,13H2,1-2H3,(H,22,27)
• InChIKey: DZBFNBIVWCQGRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(2-methyl-1H-imidazol-1-yl)propanoyl]-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-[2-(2-methylimidazol-1-yl)propanoyl]-N-phenyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: 5-[2-(2-methyl-1H-imidazol-1-yl)propanoyl]-N-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 0.82
• LOG S: -2.66

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.548406
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26770025
• LogD (pH = 7.4): 1.05803
• Log P: 1.2672181
• Molar Refractivity: 117.1303 cm^3
• Polarizability: 39.474693 Å^3
• Polar Surface Area: 85.05 Å^2