N-{3-[(4-chlorophenyl)sulfanyl]propyl}-2-(1H-pyrazol-1-yl)butanamide

• ChemBase ID: 694723
• Molecular Formular: C16H20ClN3OS
• Molecular Mass: 337.8675
• Monoisotopic Mass: 337.10156096
• SMILES: n1(C(C(=O)NCCCSc2ccc(Cl)cc2)CC)nccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCCSc1ccc(cc1)Cl
• InChI: InChI=1S/C16H20ClN3OS/c1-2-15(20-11-3-10-19-20)16(21)18-9-4-12-22-14-7-5-13(17)6-8-14/h3,5-8,10-11,15H,2,4,9,12H2,1H3,(H,18,21)
• InChIKey: LCGCRZUHTXBXFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(4-chlorophenyl)sulfanyl]propyl}-2-(1H-pyrazol-1-yl)butanamide
• IUPAC Traditional name: N-{3-[(4-chlorophenyl)sulfanyl]propyl}-2-(pyrazol-1-yl)butanamide
• Synonyms: N-{3-[(4-chlorophenyl)thio]propyl}-2-(1H-pyrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.459621
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3771691
• LogD (pH = 7.4): 3.3772724
• Log P: 3.3772738
• Molar Refractivity: 103.3501 cm^3
• Polarizability: 35.739346 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.76
• LOG S: -4.88
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 8