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

• ChemBase ID: 497910
• Molecular Formular: C11H11F3N4OS2
• Molecular Mass: 336.3564496
• Monoisotopic Mass: 336.03263765
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C11H11F3N4OS2/c1-20-5-9-16-6(4-21-9)3-15-10(19)7-2-8(18-17-7)11(12,13)14/h2,4H,3,5H2,1H3,(H,15,19)(H,17,18)
• InChIKey: WTUWGUVWNSCEAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.362775
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7361925
• LogD (pH = 7.4): 1.693066
• Log P: 1.7368232
• Molar Refractivity: 75.4194 cm^3
• Polarizability: 27.351278 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.5
• LOG S: -2.93
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6