N-(4-chloro-2-fluorophenyl)-2-{[4-(1H-pyrazol-1-yl)butan-2-yl]amino}acetamide

• ChemBase ID: 396314
• Molecular Formular: C15H18ClFN4O
• Molecular Mass: 324.7810232
• Monoisotopic Mass: 324.11531712
• SMILES: n1(nccc1)CCC(NCC(=O)Nc1c(cc(cc1)Cl)F)C
• Canonical SMILES: CC(CCn1cccn1)NCC(=O)Nc1ccc(cc1F)Cl
• InChI: InChI=1S/C15H18ClFN4O/c1-11(5-8-21-7-2-6-19-21)18-10-15(22)20-14-4-3-12(16)9-13(14)17/h2-4,6-7,9,11,18H,5,8,10H2,1H3,(H,20,22)
• InChIKey: GFUHEEHSSNSGGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-2-fluorophenyl)-2-{[4-(1H-pyrazol-1-yl)butan-2-yl]amino}acetamide
• IUPAC Traditional name: N-(4-chloro-2-fluorophenyl)-2-{[4-(pyrazol-1-yl)butan-2-yl]amino}acetamide
• Synonyms: N-(4-chloro-2-fluorophenyl)-2-{[1-methyl-3-(1H-pyrazol-1-yl)propyl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.552958
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.68786347
• LogD (pH = 7.4): 0.956592
• Log P: 2.172269
• Molar Refractivity: 96.3531 cm^3
• Polarizability: 32.008144 Å^3
• Polar Surface Area: 58.95 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: 2.17
• LOG S: -3.42
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 7