N'-(2-ethoxyphenyl)-N-[3-(4-methyl-1H-pyrazol-1-yl)propyl]propanediamide

• ChemBase ID: 674291
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: n1n(cc(c1)C)CCCNC(=O)CC(=O)Nc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)NCCCn1ncc(c1)C
• InChI: InChI=1S/C18H24N4O3/c1-3-25-16-8-5-4-7-15(16)21-18(24)11-17(23)19-9-6-10-22-13-14(2)12-20-22/h4-5,7-8,12-13H,3,6,9-11H2,1-2H3,(H,19,23)(H,21,24)
• InChIKey: SCAYQNPJSDKUHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-ethoxyphenyl)-N-[3-(4-methyl-1H-pyrazol-1-yl)propyl]propanediamide
• IUPAC Traditional name: N'-(2-ethoxyphenyl)-N-[3-(4-methylpyrazol-1-yl)propyl]propanediamide
• Synonyms: N-(2-ethoxyphenyl)-N'-[3-(4-methyl-1H-pyrazol-1-yl)propyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.16489
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5218927
• LogD (pH = 7.4): 1.5220082
• Log P: 1.5220169
• Molar Refractivity: 108.0948 cm^3
• Polarizability: 36.327454 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.25
• LOG S: -2.77
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 9