2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]acetamide

• ChemBase ID: 846026
• Molecular Formular: C16H18ClN3OS
• Molecular Mass: 335.85162
• Monoisotopic Mass: 335.08591089
• SMILES: c1([nH]nc(c1)CNC(=O)CSCc1c(Cl)cccc1)C1CC1
• Canonical SMILES: O=C(NCc1n[nH]c(c1)C1CC1)CSCc1ccccc1Cl
• InChI: InChI=1S/C16H18ClN3OS/c17-14-4-2-1-3-12(14)9-22-10-16(21)18-8-13-7-15(20-19-13)11-5-6-11/h1-4,7,11H,5-6,8-10H2,(H,18,21)(H,19,20)
• InChIKey: GHQTYNNZZMRRCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]acetamide
• IUPAC Traditional name: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]acetamide
• Synonyms: 2-[(2-chlorobenzyl)thio]-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.041464
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7650394
• LogD (pH = 7.4): 2.7651594
• Log P: 2.7651618
• Molar Refractivity: 91.4303 cm^3
• Polarizability: 34.95942 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.93
• LOG S: -4.16
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 7