1-{4-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]phenyl}-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 555311
• Molecular Formular: C22H22FN3O
• Molecular Mass: 363.4279832
• Monoisotopic Mass: 363.17469056
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2CC(c3c(F)cccc3)CC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N1CCC(C1)c1ccccc1F
• InChI: InChI=1S/C22H22FN3O/c1-15-13-16(2)26(24-15)19-9-7-17(8-10-19)22(27)25-12-11-18(14-25)20-5-3-4-6-21(20)23/h3-10,13,18H,11-12,14H2,1-2H3
• InChIKey: ZCGRTYKXXQDNMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]phenyl}-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 1-{4-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]phenyl}-3,5-dimethylpyrazole
• Synonyms: 1-(4-{[3-(2-fluorophenyl)-1-pyrrolidinyl]carbonyl}phenyl)-3,5-dimethyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.73395
• LogD (pH = 7.4): 3.7352479
• Log P: 3.7352645
• Molar Refractivity: 105.3567 cm^3
• Polarizability: 39.639214 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.34
• LOG S: -4.7
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3