N'-(2-ethoxyphenyl)-N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]propanediamide

• ChemBase ID: 824594
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: c1(cn(nc1)C)C(NC(=O)CC(=O)Nc1c(OCC)cccc1)CC
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)NC(c1cnn(c1)C)CC
• InChI: InChI=1S/C18H24N4O3/c1-4-14(13-11-19-22(3)12-13)20-17(23)10-18(24)21-15-8-6-7-9-16(15)25-5-2/h6-9,11-12,14H,4-5,10H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: PMMWHVLWVITZKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-ethoxyphenyl)-N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]propanediamide
• IUPAC Traditional name: N'-(2-ethoxyphenyl)-N-[1-(1-methylpyrazol-4-yl)propyl]propanediamide
• Synonyms: N-(2-ethoxyphenyl)-N'-[1-(1-methyl-1H-pyrazol-4-yl)propyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.155704
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.810409
• LogD (pH = 7.4): 1.8104771
• Log P: 1.8104854
• Molar Refractivity: 107.6546 cm^3
• Polarizability: 36.32083 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.06
• LOG S: -2.62
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 8