3-(3-fluorophenyl)-4-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-1H-pyrazole

• ChemBase ID: 548190
• Molecular Formular: C20H17F2N3O
• Molecular Mass: 353.3652864
• Monoisotopic Mass: 353.13396862
• SMILES: c1(C(=O)N2CC(c3c(F)cccc3)CC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N1CCC(C1)c1ccccc1F
• InChI: InChI=1S/C20H17F2N3O/c21-15-5-3-4-13(10-15)19-17(11-23-24-19)20(26)25-9-8-14(12-25)16-6-1-2-7-18(16)22/h1-7,10-11,14H,8-9,12H2,(H,23,24)
• InChIKey: VJGDWYDOEYMWPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)-4-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-1H-pyrazole
• IUPAC Traditional name: 3-(3-fluorophenyl)-4-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-1H-pyrazole
• Synonyms: 3-(3-fluorophenyl)-4-{[3-(2-fluorophenyl)-1-pyrrolidinyl]carbonyl}-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.553501
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7984495
• LogD (pH = 7.4): 3.7981732
• Log P: 3.798476
• Molar Refractivity: 95.9218 cm^3
• Polarizability: 36.469048 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.67
• LOG S: -4.06
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3