N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-phenylbutanamide

• ChemBase ID: 762715
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: c1(cn(nc1)C)CN(C(=O)CCCc1ccccc1)CCOC
• Canonical SMILES: COCCN(C(=O)CCCc1ccccc1)Cc1cnn(c1)C
• InChI: InChI=1S/C18H25N3O2/c1-20-14-17(13-19-20)15-21(11-12-23-2)18(22)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,13-14H,6,9-12,15H2,1-2H3
• InChIKey: NPZJDSPEBYATRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-phenylbutanamide
• IUPAC Traditional name: N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]-4-phenylbutanamide
• Synonyms: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-phenylbutanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2458181
• LogD (pH = 7.4): 2.2458975
• Log P: 2.2458987
• Molar Refractivity: 102.7427 cm^3
• Polarizability: 35.11916 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.93
• LOG S: -3.15
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 9