N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 412566
• Molecular Formular: C19H15FN4OS2
• Molecular Mass: 398.4770032
• Monoisotopic Mass: 398.06713134
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N(Cc1cn(nc1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)c1csc(n1)c1cccs1)C
• InChI: InChI=1S/C19H15FN4OS2/c1-23(19(25)16-12-27-18(22-16)17-3-2-8-26-17)10-13-9-21-24(11-13)15-6-4-14(20)5-7-15/h2-9,11-12H,10H2,1H3
• InChIKey: DZVRJQGXAOIEQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methyl-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• Synonyms: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(2-thienyl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0707617
• LogD (pH = 7.4): 4.0707927
• Log P: 4.070793
• Molar Refractivity: 114.9484 cm^3
• Polarizability: 39.940166 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.78
• LOG S: -4.48
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5