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

• ChemBase ID: 614966
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: n12nc(cc1CNCC2)CCC(=O)NC(COc1c(cccc1C)C)C
• Canonical SMILES: CC(NC(=O)CCc1nn2c(c1)CNCC2)COc1c(C)cccc1C
• InChI: InChI=1S/C20H28N4O2/c1-14-5-4-6-15(2)20(14)26-13-16(3)22-19(25)8-7-17-11-18-12-21-9-10-24(18)23-17/h4-6,11,16,21H,7-10,12-13H2,1-3H3,(H,22,25)
• InChIKey: AHQQXSJRRHBVRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.503456
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.056031425
• LogD (pH = 7.4): 1.7298515
• Log P: 2.1683648
• Molar Refractivity: 113.375 cm^3
• Polarizability: 39.432804 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.35
• LOG S: -2.95
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 7