3-[(2-fluorophenyl)formamido]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}propanamide

• ChemBase ID: 790214
• Molecular Formular: C17H20FN5O2
• Molecular Mass: 345.3714032
• Monoisotopic Mass: 345.16010313
• SMILES: n12nc(cc1CNCC2)CNC(=O)CCNC(=O)c1c(F)cccc1
• Canonical SMILES: O=C(NCc1nn2c(c1)CNCC2)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C17H20FN5O2/c18-15-4-2-1-3-14(15)17(25)20-6-5-16(24)21-10-12-9-13-11-19-7-8-23(13)22-12/h1-4,9,19H,5-8,10-11H2,(H,20,25)(H,21,24)
• InChIKey: JBIIGAHOJBODRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-fluorophenyl)formamido]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}propanamide
• IUPAC Traditional name: 3-[(2-fluorophenyl)formamido]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}propanamide
• Synonyms: 2-fluoro-N-{3-oxo-3-[(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)amino]propyl}benzamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.230967
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.2323143
• LogD (pH = 7.4): -0.56398696
• Log P: -0.13737631
• Molar Refractivity: 101.9027 cm^3
• Polarizability: 34.108517 Å^3
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.59
• LOG S: -1.67
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 6