2-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 314291
• Molecular Formular: C20H20FN3O
• Molecular Mass: 337.3907032
• Monoisotopic Mass: 337.1590405
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)OC)F)CN1Cc2c(CC1)cccc2
• Canonical SMILES: COc1ccc(cc1F)c1n[nH]cc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H20FN3O/c1-25-19-7-6-15(10-18(19)21)20-17(11-22-23-20)13-24-9-8-14-4-2-3-5-16(14)12-24/h2-7,10-11H,8-9,12-13H2,1H3,(H,22,23)
• InChIKey: YUGWDHUYHJULPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.471698
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7713287
• LogD (pH = 7.4): 3.490392
• Log P: 4.0012946
• Molar Refractivity: 97.6541 cm^3
• Polarizability: 37.929897 Å^3
• Polar Surface Area: 41.15 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: 3.98
• LOG S: -3.17
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 3