N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide

• ChemBase ID: 352586
• Molecular Formular: C18H23FN4O
• Molecular Mass: 330.3998232
• Monoisotopic Mass: 330.1855896
• SMILES: C(=O)(N(Cc1n[nH]c(c1)C1CC1)C)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CN(C(C(=O)N(Cc1n[nH]c(c1)C1CC1)C)c1ccc(cc1)F)C
• InChI: InChI=1S/C18H23FN4O/c1-22(2)17(13-6-8-14(19)9-7-13)18(24)23(3)11-15-10-16(21-20-15)12-4-5-12/h6-10,12,17H,4-5,11H2,1-3H3,(H,20,21)
• InChIKey: GMJOGXHBVSOVSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.068033
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5538351
• LogD (pH = 7.4): 1.9576176
• Log P: 2.1211534
• Molar Refractivity: 92.3835 cm^3
• Polarizability: 34.88724 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.5
• LOG S: -3.74
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6