2-[4-(3-fluorophenyl)-1H-pyrazol-1-yl]-N-[1-(furan-2-ylmethyl)-1H-pyrazol-5-yl]acetamide

• ChemBase ID: 620473
• Molecular Formular: C19H16FN5O2
• Molecular Mass: 365.3610432
• Monoisotopic Mass: 365.128803
• SMILES: c1(n(ncc1)Cc1occc1)NC(=O)Cn1ncc(c1)c1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1Cc1ccco1)Cn1ncc(c1)c1cccc(c1)F
• InChI: InChI=1S/C19H16FN5O2/c20-16-4-1-3-14(9-16)15-10-22-24(11-15)13-19(26)23-18-6-7-21-25(18)12-17-5-2-8-27-17/h1-11H,12-13H2,(H,23,26)
• InChIKey: FMZGVSCXYDEIBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-fluorophenyl)-1H-pyrazol-1-yl]-N-[1-(furan-2-ylmethyl)-1H-pyrazol-5-yl]acetamide
• IUPAC Traditional name: 2-[4-(3-fluorophenyl)pyrazol-1-yl]-N-[2-(furan-2-ylmethyl)pyrazol-3-yl]acetamide
• Synonyms: 2-[4-(3-fluorophenyl)-1H-pyrazol-1-yl]-N-[1-(2-furylmethyl)-1H-pyrazol-5-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.010306
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4050763
• LogD (pH = 7.4): 2.4051867
• Log P: 2.4051893
• Molar Refractivity: 119.8361 cm^3
• Polarizability: 37.262127 Å^3
• Polar Surface Area: 77.88 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: 2.76
• LOG S: -4.22
• Polar Surface Area: 77.88 Å^2
• Rotatable Bonds: 6