2-({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)propan-1-ol

• ChemBase ID: 332152
• Molecular Formular: C22H26FN3O2
• Molecular Mass: 383.4591432
• Monoisotopic Mass: 383.20090531
• SMILES: c1(c(nn(c1)c1c(C)cccc1)c1cc(c(cc1)OC)F)CN(C(CO)C)C
• Canonical SMILES: OCC(N(Cc1cn(nc1c1ccc(c(c1)F)OC)c1ccccc1C)C)C
• InChI: InChI=1S/C22H26FN3O2/c1-15-7-5-6-8-20(15)26-13-18(12-25(3)16(2)14-27)22(24-26)17-9-10-21(28-4)19(23)11-17/h5-11,13,16,27H,12,14H2,1-4H3
• InChIKey: GVGZBLFMGIRODP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)propan-1-ol
• IUPAC Traditional name: 2-({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}(methyl)amino)propan-1-ol
• Synonyms: 2-[{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.121494
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.181428
• LogD (pH = 7.4): 2.8623343
• Log P: 4.258462
• Molar Refractivity: 110.1585 cm^3
• Polarizability: 43.64379 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.13
• LOG S: -4.51
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 7