N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,2-dimethyl-1,3-benzothiazole-5-carboxamide

• ChemBase ID: 827914
• Molecular Formular: C20H17FN4OS
• Molecular Mass: 380.4385832
• Monoisotopic Mass: 380.1107104
• SMILES: n1(ncc(c1)CN(C(=O)c1cc2nc(sc2cc1)C)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)c1ccc2c(c1)nc(s2)C)C
• InChI: InChI=1S/C20H17FN4OS/c1-13-23-18-9-15(3-8-19(18)27-13)20(26)24(2)11-14-10-22-25(12-14)17-6-4-16(21)5-7-17/h3-10,12H,11H2,1-2H3
• InChIKey: OVNSFTIIFSVMDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,2-dimethyl-1,3-benzothiazole-5-carboxamide
• IUPAC Traditional name: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N,2-dimethyl-1,3-benzothiazole-5-carboxamide
• Synonyms: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,2-dimethyl-1,3-benzothiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 40.214596 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4873188
• LogD (pH = 7.4): 3.48752
• Log P: 3.4875224
• Molar Refractivity: 103.6319 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 2.35
• LOG S: -3.98