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

• ChemBase ID: 518446
• Molecular Formular: C17H19FN6O
• Molecular Mass: 342.3707632
• Monoisotopic Mass: 342.16043748
• SMILES: n1(nc(cn1)NC(=O)Cn1nc(c(c1)C)c1ccc(cc1)F)C(C)C
• Canonical SMILES: O=C(Nc1cnn(n1)C(C)C)Cn1cc(c(n1)c1ccc(cc1)F)C
• InChI: InChI=1S/C17H19FN6O/c1-11(2)24-19-8-15(21-24)20-16(25)10-23-9-12(3)17(22-23)13-4-6-14(18)7-5-13/h4-9,11H,10H2,1-3H3,(H,20,21,25)
• InChIKey: VFLPYLMVKTXAOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.825822
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1224833
• LogD (pH = 7.4): 3.1224344
• Log P: 3.1225905
• Molar Refractivity: 116.658 cm^3
• Polarizability: 35.356762 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.54
• LOG S: -3.86
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5