2-[3-(4-fluorophenyl)-4-methyl-1H-pyrazol-1-yl]-N-(2-propyl-2H-1,2,3-triazol-4-yl)acetamide

• ChemBase ID: 583180
• Molecular Formular: C17H19FN6O
• Molecular Mass: 342.3707632
• Monoisotopic Mass: 342.16043748
• SMILES: n1(nc(c(c1)C)c1ccc(cc1)F)CC(=O)Nc1nn(nc1)CCC
• Canonical SMILES: CCCn1ncc(n1)NC(=O)Cn1cc(c(n1)c1ccc(cc1)F)C
• InChI: InChI=1S/C17H19FN6O/c1-3-8-24-19-9-15(21-24)20-16(25)11-23-10-12(2)17(22-23)13-4-6-14(18)7-5-13/h4-7,9-10H,3,8,11H2,1-2H3,(H,20,21,25)
• InChIKey: CIDPALKJYBSIPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-fluorophenyl)-4-methyl-1H-pyrazol-1-yl]-N-(2-propyl-2H-1,2,3-triazol-4-yl)acetamide
• IUPAC Traditional name: 2-[3-(4-fluorophenyl)-4-methylpyrazol-1-yl]-N-(2-propyl-1,2,3-triazol-4-yl)acetamide
• Synonyms: 2-[3-(4-fluorophenyl)-4-methyl-1H-pyrazol-1-yl]-N-(2-propyl-2H-1,2,3-triazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.826719
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2284305
• LogD (pH = 7.4): 3.228382
• Log P: 3.2285378
• Molar Refractivity: 116.7632 cm^3
• Polarizability: 35.35681 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.75
• LOG S: -4.05
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6