1-benzyl-N-(2-methoxyethyl)-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 581874
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: c1(C(=O)N(CCOC)C)cn(nc1)Cc1ccccc1
• Canonical SMILES: COCCN(C(=O)c1cnn(c1)Cc1ccccc1)C
• InChI: InChI=1S/C15H19N3O2/c1-17(8-9-20-2)15(19)14-10-16-18(12-14)11-13-6-4-3-5-7-13/h3-7,10,12H,8-9,11H2,1-2H3
• InChIKey: FBNWIECASIFUAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-(2-methoxyethyl)-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-benzyl-N-(2-methoxyethyl)-N-methylpyrazole-4-carboxamide
• Synonyms: 1-benzyl-N-(2-methoxyethyl)-N-methyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 1.3765843
• LogD (pH = 7.4): 1.3765957
• Log P: 1.3765959
• Molar Refractivity: 89.4893 cm^3
• Polarizability: 29.390009 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0

供应商提供(Chembridge)

• Log P: 1.33
• LOG S: -2.33
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 0