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

• ChemBase ID: 755435
• Molecular Formular: C22H23FN4O
• Molecular Mass: 378.4426232
• Monoisotopic Mass: 378.1855896
• SMILES: n12nc(cc1CNCC2)CNC(=O)CC(c1ccc(cc1)F)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)C(c1ccccc1)CC(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C22H23FN4O/c23-18-8-6-17(7-9-18)21(16-4-2-1-3-5-16)13-22(28)25-14-19-12-20-15-24-10-11-27(20)26-19/h1-9,12,21,24H,10-11,13-15H2,(H,25,28)
• InChIKey: YTEYQDJRWAPBGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.771073
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.48151332
• LogD (pH = 7.4): 2.149841
• Log P: 2.5764513
• Molar Refractivity: 117.6958 cm^3
• Polarizability: 40.782276 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.55
• LOG S: -3.28
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 6