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

• ChemBase ID: 690574
• Molecular Formular: C22H24FN3O2
• Molecular Mass: 381.4432632
• Monoisotopic Mass: 381.18525524
• SMILES: c1(c(c2c(cc(cc2)OC)F)n[nH]c1)CN1C(c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CN1CCCC1c1ccccc1OC
• InChI: InChI=1S/C22H24FN3O2/c1-27-16-9-10-17(19(23)12-16)22-15(13-24-25-22)14-26-11-5-7-20(26)18-6-3-4-8-21(18)28-2/h3-4,6,8-10,12-13,20H,5,7,11,14H2,1-2H3,(H,24,25)
• InChIKey: QRQCJGLKYYSVLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2079
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.685046
• LogD (pH = 7.4): 3.4581835
• Log P: 4.2692995
• Molar Refractivity: 108.0189 cm^3
• Polarizability: 42.36668 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.44
• LOG S: -3.38
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4