3-({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)propane-1,2-diol

• ChemBase ID: 863634
• Molecular Formular: C22H26FN3O3
• Molecular Mass: 399.4585432
• Monoisotopic Mass: 399.19581993
• SMILES: n1(nc(c(c1)CN(CC(O)CO)C)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: OCC(CN(Cc1cn(nc1c1ccc(c(c1)F)OC)c1ccccc1C)C)O
• InChI: InChI=1S/C22H26FN3O3/c1-15-6-4-5-7-20(15)26-12-17(11-25(2)13-18(28)14-27)22(24-26)16-8-9-21(29-3)19(23)10-16/h4-10,12,18,27-28H,11,13-14H2,1-3H3
• InChIKey: UCRHJBXKMUFLGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)propane-1,2-diol
• IUPAC Traditional name: 3-({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}(methyl)amino)propane-1,2-diol
• Synonyms: 3-[{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]-1,2-propanediol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.99754
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.51966304
• LogD (pH = 7.4): 2.292729
• Log P: 3.211552
• Molar Refractivity: 111.7022 cm^3
• Polarizability: 44.25175 Å^3
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.74
• LOG S: -3.43
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 7