2-{[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl](methyl)amino}-N,N-dimethylpropanamide

• ChemBase ID: 816778
• Molecular Formular: C13H23ClN4O
• Molecular Mass: 286.80092
• Monoisotopic Mass: 286.15603906
• SMILES: c1(c(n(nc1CC)C)Cl)CN(C(C(=O)N(C)C)C)C
• Canonical SMILES: CCc1nn(c(c1CN(C(C(=O)N(C)C)C)C)Cl)C
• InChI: InChI=1S/C13H23ClN4O/c1-7-11-10(12(14)18(6)15-11)8-17(5)9(2)13(19)16(3)4/h9H,7-8H2,1-6H3
• InChIKey: JVWUOHRBEIGEHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl](methyl)amino}-N,N-dimethylpropanamide
• IUPAC Traditional name: 2-{[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl](methyl)amino}-N,N-dimethylpropanamide
• Synonyms: N~2~-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-N~1~,N~1~,N~2~-trimethylalaninamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.63847697
• LogD (pH = 7.4): 1.1672359
• Log P: 1.180621
• Molar Refractivity: 89.7225 cm^3
• Polarizability: 30.048998 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.51
• LOG S: -2.58
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5