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

• ChemBase ID: 844667
• Molecular Formular: C13H18N4OS2
• Molecular Mass: 310.43822
• Monoisotopic Mass: 310.09220322
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCc1csc(n1)CSC
• InChI: InChI=1S/C13H18N4OS2/c1-3-4-9-5-11(17-16-9)13(18)14-6-10-7-20-12(15-10)8-19-2/h5,7H,3-4,6,8H2,1-2H3,(H,14,18)(H,16,17)
• InChIKey: QBBCWOUSZQDSTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.791986
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.749402
• LogD (pH = 7.4): 1.7478824
• Log P: 1.7495991
• Molar Refractivity: 83.6371 cm^3
• Polarizability: 31.418428 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.57
• LOG S: -2.81
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7