3-ethyl-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 752378
• Molecular Formular: C16H21N3OS
• Molecular Mass: 303.42244
• Monoisotopic Mass: 303.14053331
• SMILES: c1(C(=O)NCCSCc2c(C)cccc2)c(n[nH]c1)CC
• Canonical SMILES: CCc1n[nH]cc1C(=O)NCCSCc1ccccc1C
• InChI: InChI=1S/C16H21N3OS/c1-3-15-14(10-18-19-15)16(20)17-8-9-21-11-13-7-5-4-6-12(13)2/h4-7,10H,3,8-9,11H2,1-2H3,(H,17,20)(H,18,19)
• InChIKey: HRRZDESTHNNNSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-ethyl-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-1H-pyrazole-4-carboxamide
• Synonyms: 3-ethyl-N-{2-[(2-methylbenzyl)thio]ethyl}-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.668291
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.109975
• LogD (pH = 7.4): 3.1099036
• Log P: 3.110138
• Molar Refractivity: 89.7678 cm^3
• Polarizability: 33.5208 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: 3.46
• LOG S: -4.37
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 7