N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-2-(1H-pyrazol-1-yl)butanamide

• ChemBase ID: 587269
• Molecular Formular: C14H20N4OS2
• Molecular Mass: 324.4648
• Monoisotopic Mass: 324.10785328
• SMILES: n1(C(C(=O)NCCc2nc(sc2)CSC)CC)nccc1
• Canonical SMILES: CSCc1scc(n1)CCNC(=O)C(n1cccn1)CC
• InChI: InChI=1S/C14H20N4OS2/c1-3-12(18-8-4-6-16-18)14(19)15-7-5-11-9-21-13(17-11)10-20-2/h4,6,8-9,12H,3,5,7,10H2,1-2H3,(H,15,19)
• InChIKey: IQNSXSMCGTXHED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-2-(1H-pyrazol-1-yl)butanamide
• IUPAC Traditional name: N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-2-(pyrazol-1-yl)butanamide
• Synonyms: N-(2-{2-[(methylthio)methyl]-1,3-thiazol-4-yl}ethyl)-2-(1H-pyrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.717973
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8252952
• LogD (pH = 7.4): 1.8254966
• Log P: 1.8254992
• Molar Refractivity: 97.7019 cm^3
• Polarizability: 33.533165 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.62
• LOG S: -2.95
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 8