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

• ChemBase ID: 855449
• Molecular Formular: C21H21FN4S2
• Molecular Mass: 412.5466432
• Monoisotopic Mass: 412.11916691
• SMILES: n1(nc(c(c1)CN(Cc1nccs1)C)c1c(sc(c1)C)C)c1c(F)cccc1
• Canonical SMILES: CN(Cc1cn(nc1c1cc(sc1C)C)c1ccccc1F)Cc1nccs1
• InChI: InChI=1S/C21H21FN4S2/c1-14-10-17(15(2)28-14)21-16(11-25(3)13-20-23-8-9-27-20)12-26(24-21)19-7-5-4-6-18(19)22/h4-10,12H,11,13H2,1-3H3
• InChIKey: GSUPMGALGSPXKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.470184
• LogD (pH = 7.4): 5.624012
• Log P: 5.7048345
• Molar Refractivity: 114.3094 cm^3
• Polarizability: 44.605026 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.64
• LOG S: -5.46
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6