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

• ChemBase ID: 857526
• Molecular Formular: C15H22N4OS2
• Molecular Mass: 338.49138
• Monoisotopic Mass: 338.12350334
• SMILES: n1(nc(cc1C)C)CC(NC(=O)Cc1nc(sc1)SCC)C
• Canonical SMILES: CCSc1scc(n1)CC(=O)NC(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C15H22N4OS2/c1-5-21-15-17-13(9-22-15)7-14(20)16-11(3)8-19-12(4)6-10(2)18-19/h6,9,11H,5,7-8H2,1-4H3,(H,16,20)
• InChIKey: ORTTUHSISFRXCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide
• IUPAC Traditional name: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-2-[2-(ethylthio)-1,3-thiazol-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.842708
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6119761
• LogD (pH = 7.4): 2.6149175
• Log P: 2.6149552
• Molar Refractivity: 103.1033 cm^3
• Polarizability: 35.226166 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: 2.55
• LOG S: -3.85
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7