2-[4-(4-chloro-1H-indazol-1-yl)phenyl]-N-methylacetamide

• ChemBase ID: 752277
• Molecular Formular: C16H14ClN3O
• Molecular Mass: 299.75486
• Monoisotopic Mass: 299.08253976
• SMILES: n1(ncc2c1cccc2Cl)c1ccc(CC(=O)NC)cc1
• Canonical SMILES: CNC(=O)Cc1ccc(cc1)n1ncc2c1cccc2Cl
• InChI: InChI=1S/C16H14ClN3O/c1-18-16(21)9-11-5-7-12(8-6-11)20-15-4-2-3-14(17)13(15)10-19-20/h2-8,10H,9H2,1H3,(H,18,21)
• InChIKey: UQTHRCKIIXLZBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-chloro-1H-indazol-1-yl)phenyl]-N-methylacetamide
• IUPAC Traditional name: 2-[4-(4-chloroindazol-1-yl)phenyl]-N-methylacetamide
• Synonyms: 2-[4-(4-chloro-1H-indazol-1-yl)phenyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.418952
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7364647
• LogD (pH = 7.4): 2.7364686
• Log P: 2.7364686
• Molar Refractivity: 83.5787 cm^3
• Polarizability: 33.524784 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.0
• LOG S: -3.95
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3