{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)(quinoxalin-6-ylmethyl)amine

• ChemBase ID: 714857
• Molecular Formular: C21H20FN5
• Molecular Mass: 361.4154032
• Monoisotopic Mass: 361.17027389
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN(Cc1cc2nccnc2cc1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1F)C)Cc1ccc2c(c1)nccn2
• InChI: InChI=1S/C21H20FN5/c1-26(12-15-7-8-19-20(11-15)24-10-9-23-19)13-16-14-27(2)25-21(16)17-5-3-4-6-18(17)22/h3-11,14H,12-13H2,1-2H3
• InChIKey: ZTIGBSZNJUQXST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)(quinoxalin-6-ylmethyl)amine
• IUPAC Traditional name: {[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl}(methyl)(quinoxalin-6-ylmethyl)amine
• Synonyms: 1-[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-N-methyl-N-(6-quinoxalinylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7148667
• LogD (pH = 7.4): 2.4703863
• Log P: 3.5685859
• Molar Refractivity: 114.4897 cm^3
• Polarizability: 41.906216 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.98
• LOG S: -3.49
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5