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

• ChemBase ID: 737304
• Molecular Formular: C17H18F2N6O
• Molecular Mass: 360.3612264
• Monoisotopic Mass: 360.15101567
• SMILES: n1(nc(cn1)NC(=O)Cn1nc(c(c1)C)c1c(cc(cc1)F)F)C(C)C
• Canonical SMILES: O=C(Nc1cnn(n1)C(C)C)Cn1cc(c(n1)c1ccc(cc1F)F)C
• InChI: InChI=1S/C17H18F2N6O/c1-10(2)25-20-7-15(22-25)21-16(26)9-24-8-11(3)17(23-24)13-5-4-12(18)6-14(13)19/h4-8,10H,9H2,1-3H3,(H,21,22,26)
• InChIKey: UKORJEHJAALYOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2,4-difluorophenyl)-4-methyl-1H-pyrazol-1-yl]-N-[2-(propan-2-yl)-2H-1,2,3-triazol-4-yl]acetamide
• IUPAC Traditional name: 2-[3-(2,4-difluorophenyl)-4-methylpyrazol-1-yl]-N-(2-isopropyl-1,2,3-triazol-4-yl)acetamide
• Synonyms: 2-[3-(2,4-difluorophenyl)-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): 3.2652524
• LogD (pH = 7.4): 3.2651372
• Log P: 3.2652924
• Molar Refractivity: 116.8744 cm^3
• Polarizability: 35.08653 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: 2.68
• LOG S: -4.12
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5