N-(2-methylpropyl)-3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)benzamide

• ChemBase ID: 509713
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(c2n(c3cc(C(=O)NCC(C)C)ccc3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: CC(CNC(=O)c1cccc(c1)n1ccnc1c1nn2c(c1)CNCC2)C
• InChI: InChI=1S/C20H24N6O/c1-14(2)12-23-20(27)15-4-3-5-16(10-15)25-8-7-22-19(25)18-11-17-13-21-6-9-26(17)24-18/h3-5,7-8,10-11,14,21H,6,9,12-13H2,1-2H3,(H,23,27)
• InChIKey: NZGANIAGAWSPHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.246247
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.13210441
• LogD (pH = 7.4): 1.6334132
• Log P: 2.2003355
• Molar Refractivity: 136.5152 cm^3
• Polarizability: 40.939953 Å^3
• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.37
• LOG S: -3.03
• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 5