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

• ChemBase ID: 734473
• Molecular Formular: C18H25FN4O
• Molecular Mass: 332.4157032
• Monoisotopic Mass: 332.20123966
• SMILES: n1c(cc([nH]1)CNC(=O)C(c1ccc(cc1)F)N(C)C)C(C)(C)C
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C18H25FN4O/c1-18(2,3)15-10-14(21-22-15)11-20-17(24)16(23(4)5)12-6-8-13(19)9-7-12/h6-10,16H,11H2,1-5H3,(H,20,24)(H,21,22)
• InChIKey: HWKWHNAQOKHHMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 2.86
• LOG S: -4.07

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.068796
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5201756
• LogD (pH = 7.4): 2.8939946
• Log P: 3.0435824
• Molar Refractivity: 93.8373 cm^3
• Polarizability: 35.608635 Å^3
• Polar Surface Area: 61.02 Å^2