2-[4-(1,1-dioxo-4,5-dihydro-1λ6-thiophen-2-yl)-1H-pyrazol-1-yl]-N-(1-propyl-1H-1,2,3-triazol-4-yl)acetamide

• ChemBase ID: 434860
• Molecular Formular: C14H18N6O3S
• Molecular Mass: 350.39612
• Monoisotopic Mass: 350.11610947
• SMILES: S1(=O)(=O)C(=CCC1)c1cn(nc1)CC(=O)Nc1nnn(c1)CCC
• Canonical SMILES: CCCn1nnc(c1)NC(=O)Cn1ncc(c1)C1=CCCS1(=O)=O
• InChI: InChI=1S/C14H18N6O3S/c1-2-5-19-9-13(17-18-19)16-14(21)10-20-8-11(7-15-20)12-4-3-6-24(12,22)23/h4,7-9H,2-3,5-6,10H2,1H3,(H,16,21)
• InChIKey: ISNFYFBGINSQQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1,1-dioxo-4,5-dihydro-1λ^6-thiophen-2-yl)-1H-pyrazol-1-yl]-N-(1-propyl-1H-1,2,3-triazol-4-yl)acetamide
• IUPAC Traditional name: 2-[4-(1,1-dioxo-4,5-dihydro-1λ^6-thiophen-2-yl)pyrazol-1-yl]-N-(1-propyl-1,2,3-triazol-4-yl)acetamide
• Synonyms: 2-[4-(1,1-dioxido-4,5-dihydro-2-thienyl)-1H-pyrazol-1-yl]-N-(1-propyl-1H-1,2,3-triazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.843461
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.026453413
• LogD (pH = 7.4): 0.026334573
• Log P: 0.026483538
• Molar Refractivity: 113.63 cm^3
• Polarizability: 33.752647 Å^3
• Polar Surface Area: 111.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.32
• LOG S: -1.94
• Polar Surface Area: 111.77 Å^2
• Rotatable Bonds: 6