2-methoxy-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-phenylacetamide

• ChemBase ID: 322215
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: CCC(n1nc(cc1NC(=O)C(c1ccccc1)OC)C)CC
• InChI: InChI=1S/C18H25N3O2/c1-5-15(6-2)21-16(12-13(3)20-21)19-18(22)17(23-4)14-10-8-7-9-11-14/h7-12,15,17H,5-6H2,1-4H3,(H,19,22)
• InChIKey: VPPDXKZLYZKOHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-phenylacetamide
• IUPAC Traditional name: 2-methoxy-N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]-2-phenylacetamide
• Synonyms: N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]-2-methoxy-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.699661
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4396486
• LogD (pH = 7.4): 3.440204
• Log P: 3.440213
• Molar Refractivity: 102.6959 cm^3
• Polarizability: 35.026928 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.2
• LOG S: -4.23
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 7