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

• ChemBase ID: 784382
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: n12nc(cc1CNCC2)CCC(=O)Nc1c(Cn2c(ncc2)C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1Cn1ccnc1C)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H24N6O/c1-15-22-9-10-25(15)14-16-4-2-3-5-19(16)23-20(27)7-6-17-12-18-13-21-8-11-26(18)24-17/h2-5,9-10,12,21H,6-8,11,13-14H2,1H3,(H,23,27)
• InChIKey: FJPMXVHCLODCGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.876124
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0690331
• LogD (pH = 7.4): 0.38224754
• Log P: 1.0512096
• Molar Refractivity: 116.7848 cm^3
• Polarizability: 39.622616 Å^3
• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.2
• LOG S: -3.0
• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 6