3-(3-fluoro-4-methoxyphenyl)-4-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-1-(2-methylphenyl)-1H-pyrazole

• ChemBase ID: 549879
• Molecular Formular: C24H28FN3O2
• Molecular Mass: 409.4964232
• Monoisotopic Mass: 409.21655537
• SMILES: c1(c(nn(c1)c1c(C)cccc1)c1cc(c(cc1)OC)F)CN1[C@H](COC)CCC1
• Canonical SMILES: COC[C@@H]1CCCN1Cc1cn(nc1c1ccc(c(c1)F)OC)c1ccccc1C
• InChI: InChI=1S/C24H28FN3O2/c1-17-7-4-5-9-22(17)28-15-19(14-27-12-6-8-20(27)16-29-2)24(26-28)18-10-11-23(30-3)21(25)13-18/h4-5,7,9-11,13,15,20H,6,8,12,14,16H2,1-3H3/t20-/m0/s1
• InChIKey: JNICFAGBHHJPEN-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluoro-4-methoxyphenyl)-4-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-1-(2-methylphenyl)-1H-pyrazole
• IUPAC Traditional name: 3-(3-fluoro-4-methoxyphenyl)-4-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-1-(2-methylphenyl)pyrazole
• Synonyms: 3-(3-fluoro-4-methoxyphenyl)-4-{[(2S)-2-(methoxymethyl)-1-pyrrolidinyl]methyl}-1-(2-methylphenyl)-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8263909
• LogD (pH = 7.4): 3.4796214
• Log P: 4.9505777
• Molar Refractivity: 117.7021 cm^3
• Polarizability: 46.672714 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.9
• LOG S: -4.51
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 7