N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(dimethylamino)-2-(2-fluorophenyl)acetamide

• ChemBase ID: 780290
• Molecular Formular: C16H21FN4O
• Molecular Mass: 304.3625432
• Monoisotopic Mass: 304.16993953
• SMILES: c1(c([nH]nc1C)C)CNC(=O)C(c1c(F)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)NCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C16H21FN4O/c1-10-13(11(2)20-19-10)9-18-16(22)15(21(3)4)12-7-5-6-8-14(12)17/h5-8,15H,9H2,1-4H3,(H,18,22)(H,19,20)
• InChIKey: AEVVFWBLXCKVEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(dimethylamino)-2-(2-fluorophenyl)acetamide
• IUPAC Traditional name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(dimethylamino)-2-(2-fluorophenyl)acetamide
• Synonyms: 2-(dimethylamino)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-fluorophenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.265268
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.711378
• LogD (pH = 7.4): 1.4947131
• Log P: 1.5236062
• Molar Refractivity: 85.4071 cm^3
• Polarizability: 31.857136 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.09
• LOG S: -3.21
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5