N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide

• ChemBase ID: 784320
• Molecular Formular: C14H20N4OS2
• Molecular Mass: 324.4648
• Monoisotopic Mass: 324.10785328
• SMILES: c1(n(ncc1)C(CC)C)NC(=O)Cc1nc(sc1)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)Nc1ccnn1C(CC)C
• InChI: InChI=1S/C14H20N4OS2/c1-4-10(3)18-12(6-7-15-18)17-13(19)8-11-9-21-14(16-11)20-5-2/h6-7,9-10H,4-5,8H2,1-3H3,(H,17,19)
• InChIKey: PFJDQMZZIJKVLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide
• IUPAC Traditional name: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[2-(sec-butyl)pyrazol-3-yl]acetamide
• Synonyms: N-(1-sec-butyl-1H-pyrazol-5-yl)-2-[2-(ethylthio)-1,3-thiazol-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.37432
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4684012
• LogD (pH = 7.4): 3.468491
• Log P: 3.4684927
• Molar Refractivity: 99.3574 cm^3
• Polarizability: 33.458397 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.61
• LOG S: -3.8
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7