N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N'-(2-ethoxyphenyl)-N-methylpropanediamide

• ChemBase ID: 526823
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1([nH]nc(c1)CN(C(=O)CC(=O)Nc1c(OCC)cccc1)C)C1CC1
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C19H24N4O3/c1-3-26-17-7-5-4-6-15(17)20-18(24)11-19(25)23(2)12-14-10-16(22-21-14)13-8-9-13/h4-7,10,13H,3,8-9,11-12H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: FWWSGMUDHVWBTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N'-(2-ethoxyphenyl)-N-methylpropanediamide
• IUPAC Traditional name: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N'-(2-ethoxyphenyl)-N-methylpropanediamide
• Synonyms: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N'-(2-ethoxyphenyl)-N-methylmalonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.153591
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6760691
• LogD (pH = 7.4): 1.6761817
• Log P: 1.6761905
• Molar Refractivity: 100.2134 cm^3
• Polarizability: 37.438 Å^3
• Polar Surface Area: 87.32 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: 1.17
• LOG S: -2.8
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 8