1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-3-(2-methylphenyl)pyrrolidin-3-ol

• ChemBase ID: 430739
• Molecular Formular: C21H22FN3O
• Molecular Mass: 351.4172832
• Monoisotopic Mass: 351.17469056
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN1CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: Fc1ccc(c(c1)CN1CCC(C1)(O)c1ccccc1C)n1cccn1
• InChI: InChI=1S/C21H22FN3O/c1-16-5-2-3-6-19(16)21(26)9-12-24(15-21)14-17-13-18(22)7-8-20(17)25-11-4-10-23-25/h2-8,10-11,13,26H,9,12,14-15H2,1H3
• InChIKey: GAGXKQWHFCSILX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-3-(2-methylphenyl)pyrrolidin-3-ol
• IUPAC Traditional name: 1-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-3-(2-methylphenyl)pyrrolidin-3-ol
• Synonyms: 1-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-3-(2-methylphenyl)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.679697
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5057409
• LogD (pH = 7.4): 2.1967168
• Log P: 3.562926
• Molar Refractivity: 101.5811 cm^3
• Polarizability: 39.030342 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.81
• LOG S: -3.15
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 4