5-[3,5-dimethyl-4-(2-oxopropyl)-1H-pyrazol-1-yl]-2-ethoxybenzamide

• ChemBase ID: 481993
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: n1(nc(c(c1C)CC(=O)C)C)c1cc(C(=O)N)c(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1C(=O)N)n1nc(c(c1C)CC(=O)C)C
• InChI: InChI=1S/C17H21N3O3/c1-5-23-16-7-6-13(9-15(16)17(18)22)20-12(4)14(8-10(2)21)11(3)19-20/h6-7,9H,5,8H2,1-4H3,(H2,18,22)
• InChIKey: FVMKXLFPRPHQDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3,5-dimethyl-4-(2-oxopropyl)-1H-pyrazol-1-yl]-2-ethoxybenzamide
• IUPAC Traditional name: 5-[3,5-dimethyl-4-(2-oxopropyl)pyrazol-1-yl]-2-ethoxybenzamide
• Synonyms: 5-[3,5-dimethyl-4-(2-oxopropyl)-1H-pyrazol-1-yl]-2-ethoxybenzamide

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 1.4062289
• LogD (pH = 7.4): 1.4071351
• Log P: 1.4071466
• Molar Refractivity: 89.3098 cm^3
• Polarizability: 33.71999 Å^3
• Polar Surface Area: 87.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.661806
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.41
• LOG S: -2.7
• Polar Surface Area: 87.21 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4