N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-hydroxy-N-methyl-3-(2-methylphenoxy)propanamide

• ChemBase ID: 649625
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)C(COc1c(C)cccc1)O)C
• Canonical SMILES: OC(C(=O)N(CCc1c(C)n[nH]c1C)C)COc1ccccc1C
• InChI: InChI=1S/C18H25N3O3/c1-12-7-5-6-8-17(12)24-11-16(22)18(23)21(4)10-9-15-13(2)19-20-14(15)3/h5-8,16,22H,9-11H2,1-4H3,(H,19,20)
• InChIKey: NPENXXJIAXWANB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-hydroxy-N-methyl-3-(2-methylphenoxy)propanamide
• IUPAC Traditional name: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-hydroxy-N-methyl-3-(2-methylphenoxy)propanamide
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-hydroxy-N-methyl-3-(2-methylphenoxy)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.38043
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6141
• LogD (pH = 7.4): 1.6174455
• Log P: 1.6174928
• Molar Refractivity: 94.0964 cm^3
• Polarizability: 35.58128 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.36
• LOG S: -3.63
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 7