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

• ChemBase ID: 386890
• Molecular Formular: C21H27FN4O
• Molecular Mass: 370.4636832
• Monoisotopic Mass: 370.21688972
• SMILES: n12c(cc(n1)CCC(=O)NC(C)C)CN(CC2)C/C=C/c1ccc(F)cc1
• Canonical SMILES: CC(NC(=O)CCc1nn2c(c1)CN(CC2)C/C=C/c1ccc(cc1)F)C
• InChI: InChI=1S/C21H27FN4O/c1-16(2)23-21(27)10-9-19-14-20-15-25(12-13-26(20)24-19)11-3-4-17-5-7-18(22)8-6-17/h3-8,14,16H,9-13,15H2,1-2H3,(H,23,27)/b4-3+
• InChIKey: TUCBAZBVQRWDCB-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-(propan-2-yl)propanamide
• IUPAC Traditional name: 3-{5-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-isopropylpropanamide
• Synonyms: 3-{5-[(2E)-3-(4-fluorophenyl)-2-propen-1-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}-N-isopropylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.5774555
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0038745
• LogD (pH = 7.4): 2.4985359
• Log P: 2.714419
• Molar Refractivity: 117.9313 cm^3
• Polarizability: 40.233074 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.69
• LOG S: -3.34
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7