N-(1-benzyl-1H-pyrazol-3-yl)-2-[4-(5-fluoropyridin-2-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase ID: 621095
• Molecular Formular: C20H17FN6O
• Molecular Mass: 376.3869832
• Monoisotopic Mass: 376.14478741
• SMILES: c1(cn(nc1)CC(=O)Nc1nn(cc1)Cc1ccccc1)c1ncc(cc1)F
• Canonical SMILES: O=C(Nc1ccn(n1)Cc1ccccc1)Cn1ncc(c1)c1ccc(cn1)F
• InChI: InChI=1S/C20H17FN6O/c21-17-6-7-18(22-11-17)16-10-23-27(13-16)14-20(28)24-19-8-9-26(25-19)12-15-4-2-1-3-5-15/h1-11,13H,12,14H2,(H,24,25,28)
• InChIKey: WLCAFKCPMWTKES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzyl-1H-pyrazol-3-yl)-2-[4-(5-fluoropyridin-2-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC Traditional name: N-(1-benzylpyrazol-3-yl)-2-[4-(5-fluoropyridin-2-yl)pyrazol-1-yl]acetamide
• Synonyms: N-(1-benzyl-1H-pyrazol-3-yl)-2-[4-(5-fluoropyridin-2-yl)-1H-pyrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.312311
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0182292
• LogD (pH = 7.4): 3.0182357
• Log P: 3.018287
• Molar Refractivity: 125.9765 cm^3
• Polarizability: 39.48531 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.52
• LOG S: -4.09
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6