N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-3-(1-methyl-1H-pyrazol-4-yl)propanamide

• ChemBase ID: 616501
• Molecular Formular: C16H20ClN3OS
• Molecular Mass: 337.8675
• Monoisotopic Mass: 337.10156096
• SMILES: n1n(cc(c1)CCC(=O)NCCSCc1cc(Cl)ccc1)C
• Canonical SMILES: O=C(CCc1cnn(c1)C)NCCSCc1cccc(c1)Cl
• InChI: InChI=1S/C16H20ClN3OS/c1-20-11-14(10-19-20)5-6-16(21)18-7-8-22-12-13-3-2-4-15(17)9-13/h2-4,9-11H,5-8,12H2,1H3,(H,18,21)
• InChIKey: GELYIMROHRYSBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-3-(1-methyl-1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-3-(1-methylpyrazol-4-yl)propanamide
• Synonyms: N-{2-[(3-chlorobenzyl)thio]ethyl}-3-(1-methyl-1H-pyrazol-4-yl)propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 8
• H Acceptors: 2
• H Donor: 1
• Log P: 1.78
• LOG S: -3.18

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.893428
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.917162
• LogD (pH = 7.4): 2.917264
• Log P: 2.9172652
• Molar Refractivity: 104.1814 cm^3
• Polarizability: 35.676846 Å^3
• Polar Surface Area: 46.92 Å^2