{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine

• ChemBase ID: 481215
• Molecular Formular: C21H21FN4OS
• Molecular Mass: 396.4810432
• Monoisotopic Mass: 396.14201053
• SMILES: n1(nc(c(c1)CN(Cc1nocc1)C)c1c(sc(c1)C)C)c1c(F)cccc1
• Canonical SMILES: CN(Cc1cn(nc1c1cc(sc1C)C)c1ccccc1F)Cc1ccon1
• InChI: InChI=1S/C21H21FN4OS/c1-14-10-18(15(2)28-14)21-16(11-25(3)13-17-8-9-27-24-17)12-26(23-21)20-7-5-4-6-19(20)22/h4-10,12H,11,13H2,1-3H3
• InChIKey: ISHLWRHFXMIHON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• IUPAC Traditional name: {[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• Synonyms: 1-[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]-N-(3-isoxazolylmethyl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2106023
• LogD (pH = 7.4): 5.3427315
• Log P: 5.418893
• Molar Refractivity: 110.6938 cm^3
• Polarizability: 42.811028 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.28
• LOG S: -4.96
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 6