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

• ChemBase ID: 568260
• Molecular Formular: C16H24N6O
• Molecular Mass: 316.40136
• Monoisotopic Mass: 316.20115942
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)NCc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)c1nn2c(c1)CN(CC2)C)C
• InChI: InChI=1S/C16H24N6O/c1-12(2)9-21-11-17-7-14(21)8-18-16(23)15-6-13-10-20(3)4-5-22(13)19-15/h6-7,11-12H,4-5,8-10H2,1-3H3,(H,18,23)
• InChIKey: DANIDUBSCGYFAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-methyl-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.03199
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.41842383
• LogD (pH = 7.4): 0.5013823
• Log P: 0.54512894
• Molar Refractivity: 101.1015 cm^3
• Polarizability: 33.607185 Å^3
• Polar Surface Area: 67.98 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: 0.65
• LOG S: -2.06
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 5