N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N'-(2-ethoxyphenyl)propanediamide

• ChemBase ID: 457633
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)CC(=O)Nc1c(OCC)cccc1)C
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H26N4O3/c1-4-26-17-10-6-5-9-16(17)21-19(25)12-18(24)20-11-7-8-15-13(2)22-23-14(15)3/h5-6,9-10H,4,7-8,11-12H2,1-3H3,(H,20,24)(H,21,25)(H,22,23)
• InChIKey: BDRSMWKJWAOXLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N'-(2-ethoxyphenyl)propanediamide
• IUPAC Traditional name: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N'-(2-ethoxyphenyl)propanediamide
• Synonyms: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N'-(2-ethoxyphenyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.164525
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8084282
• LogD (pH = 7.4): 1.8118225
• Log P: 1.8118732
• Molar Refractivity: 102.593 cm^3
• Polarizability: 38.083214 Å^3
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.01
• LOG S: -2.67
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 9