N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 739936
• Molecular Formular: C10H9F3N4OS
• Molecular Mass: 290.2648696
• Monoisotopic Mass: 290.04491659
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)NCc1nc(cs1)C
• Canonical SMILES: Cc1csc(n1)CNC(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C10H9F3N4OS/c1-5-4-19-8(15-5)3-14-9(18)6-2-7(17-16-6)10(11,12)13/h2,4H,3H2,1H3,(H,14,18)(H,16,17)
• InChIKey: SKMIDYCEECGUTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.362019
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1225185
• LogD (pH = 7.4): 1.0794177
• Log P: 1.1232486
• Molar Refractivity: 62.9392 cm^3
• Polarizability: 22.455542 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.12
• LOG S: -4.42
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3