N-[2-(2-chlorophenyl)ethyl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase ID: 355565
• Molecular Formular: C15H18ClN3O
• Molecular Mass: 291.77592
• Monoisotopic Mass: 291.11383989
• SMILES: n1(C(C(=O)NCCc2c(Cl)cccc2)CC)nccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCc1ccccc1Cl
• InChI: InChI=1S/C15H18ClN3O/c1-2-14(19-11-5-9-18-19)15(20)17-10-8-12-6-3-4-7-13(12)16/h3-7,9,11,14H,2,8,10H2,1H3,(H,17,20)
• InChIKey: HJQZHKQDRGGXAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-chlorophenyl)ethyl]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC Traditional name: N-[2-(2-chlorophenyl)ethyl]-2-(pyrazol-1-yl)butanamide
• Synonyms: N-[2-(2-chlorophenyl)ethyl]-2-(1H-pyrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.471491
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0041838
• LogD (pH = 7.4): 3.004287
• Log P: 3.0042882
• Molar Refractivity: 90.9552 cm^3
• Polarizability: 30.855846 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.69
• LOG S: -3.62
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6