N-[(5-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide

• ChemBase ID: 650442
• Molecular Formular: C19H21FN6O
• Molecular Mass: 368.4080432
• Monoisotopic Mass: 368.17608754
• SMILES: n1(ncc(c1)CN1Cc2n(nc(c2)CNC(=O)C)CC1)c1c(F)cccc1
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C19H21FN6O/c1-14(27)21-10-16-8-17-13-24(6-7-25(17)23-16)11-15-9-22-26(12-15)19-5-3-2-4-18(19)20/h2-5,8-9,12H,6-7,10-11,13H2,1H3,(H,21,27)
• InChIKey: KGKHXYUUSCBJSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide
• IUPAC Traditional name: N-[(5-{[1-(2-fluorophenyl)pyrazol-4-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide
• Synonyms: N-[(5-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.983516
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3404184
• LogD (pH = 7.4): 0.9515462
• Log P: 1.0700593
• Molar Refractivity: 111.9983 cm^3
• Polarizability: 38.290504 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: 0.03
• LOG S: -3.22
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 5