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

• ChemBase ID: 633889
• Molecular Formular: C18H25FN4O
• Molecular Mass: 332.4157032
• Monoisotopic Mass: 332.20123966
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)C(c1cc(F)ccc1)N(C)C)C
• Canonical SMILES: Fc1cccc(c1)C(C(=O)NCCCc1c(C)n[nH]c1C)N(C)C
• InChI: InChI=1S/C18H25FN4O/c1-12-16(13(2)22-21-12)9-6-10-20-18(24)17(23(3)4)14-7-5-8-15(19)11-14/h5,7-8,11,17H,6,9-10H2,1-4H3,(H,20,24)(H,21,22)
• InChIKey: YSZLAFNPLUBRJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.593729
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.83471316
• LogD (pH = 7.4): 2.1362023
• Log P: 2.256836
• Molar Refractivity: 94.7631 cm^3
• Polarizability: 35.533207 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.69
• LOG S: -3.92
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7