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

• ChemBase ID: 847537
• Molecular Formular: C14H25N3O2
• Molecular Mass: 267.3672
• Monoisotopic Mass: 267.19467706
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)C(CC(C)C)O)C
• Canonical SMILES: CC(CC(C(=O)N(CCc1c(C)n[nH]c1C)C)O)C
• InChI: InChI=1S/C14H25N3O2/c1-9(2)8-13(18)14(19)17(5)7-6-12-10(3)15-16-11(12)4/h9,13,18H,6-8H2,1-5H3,(H,15,16)
• InChIKey: XKADKMPIVMANKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 1.07094
• Molar Refractivity: 76.9252 cm^3
• Polarizability: 29.068645 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.161175
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0675471
• LogD (pH = 7.4): 1.0708964

供应商提供(Chembridge)

• Log P: 1.43
• LOG S: -2.37
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2