1-({[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)butan-2-ol

• ChemBase ID: 541097
• Molecular Formular: C20H21ClFN3O
• Molecular Mass: 373.8516432
• Monoisotopic Mass: 373.13571821
• SMILES: n1c(c(cn1c1ccc(cc1)F)CNCC(O)CC)c1c(Cl)cccc1
• Canonical SMILES: CCC(CNCc1cn(nc1c1ccccc1Cl)c1ccc(cc1)F)O
• InChI: InChI=1S/C20H21ClFN3O/c1-2-17(26)12-23-11-14-13-25(16-9-7-15(22)8-10-16)24-20(14)18-5-3-4-6-19(18)21/h3-10,13,17,23,26H,2,11-12H2,1H3
• InChIKey: VYDGIBQQEYOQMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)butan-2-ol
• IUPAC Traditional name: 1-({[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}amino)butan-2-ol
• Synonyms: 1-({[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.906206
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5362349
• LogD (pH = 7.4): 2.863272
• Log P: 4.6462307
• Molar Refractivity: 102.6882 cm^3
• Polarizability: 41.230648 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.42
• LOG S: -4.95
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 6