ethyl(methyl){[5-(4-phenyl-1H-imidazole-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}amine

• ChemBase ID: 542348
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CN(CC)C)CC2)c(nc[nH]1)c1ccccc1
• Canonical SMILES: CCN(Cc1nn2c(c1)CN(CC2)C(=O)c1[nH]cnc1c1ccccc1)C
• InChI: InChI=1S/C20H24N6O/c1-3-24(2)12-16-11-17-13-25(9-10-26(17)23-16)20(27)19-18(21-14-22-19)15-7-5-4-6-8-15/h4-8,11,14H,3,9-10,12-13H2,1-2H3,(H,21,22)
• InChIKey: HHQWOOPSXCHPQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl(methyl){[5-(4-phenyl-1H-imidazole-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}amine
• IUPAC Traditional name: ethyl(methyl){[5-(5-phenyl-3H-imidazole-4-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}amine
• Synonyms: N-methyl-N-({5-[(4-phenyl-1H-imidazol-5-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.122588
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.57855976
• LogD (pH = 7.4): 1.0591898
• Log P: 1.386331
• Molar Refractivity: 116.7199 cm^3
• Polarizability: 41.02252 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.22
• LOG S: -2.9
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 5