N-[3-(2-fluorophenyl)propyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 860983
• Molecular Formular: C20H20FN3O
• Molecular Mass: 337.3907032
• Monoisotopic Mass: 337.1590405
• SMILES: n1(nccc1)Cc1cc(C(=O)NCCCc2c(F)cccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCCCc1ccccc1F
• InChI: InChI=1S/C20H20FN3O/c21-19-10-2-1-7-17(19)9-4-11-22-20(25)18-8-3-6-16(14-18)15-24-13-5-12-23-24/h1-3,5-8,10,12-14H,4,9,11,15H2,(H,22,25)
• InChIKey: RSMVLMZZDHEQTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-fluorophenyl)propyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[3-(2-fluorophenyl)propyl]-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: N-[3-(2-fluorophenyl)propyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.925988
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8001769
• LogD (pH = 7.4): 3.8002987
• Log P: 3.8003004
• Molar Refractivity: 107.7341 cm^3
• Polarizability: 36.089745 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.1
• LOG S: -4.31
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 7