N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-1-ethyl-N-(2-hydroxyethyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 565699
• Molecular Formular: C16H20ClN3O2S
• Molecular Mass: 353.8669
• Monoisotopic Mass: 353.09647558
• SMILES: c1(C(=O)N(CCSc2ccc(Cl)cc2)CCO)cn(nc1)CC
• Canonical SMILES: OCCN(C(=O)c1cnn(c1)CC)CCSc1ccc(cc1)Cl
• InChI: InChI=1S/C16H20ClN3O2S/c1-2-20-12-13(11-18-20)16(22)19(7-9-21)8-10-23-15-5-3-14(17)4-6-15/h3-6,11-12,21H,2,7-10H2,1H3
• InChIKey: GPOOXCOJBNVHBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-1-ethyl-N-(2-hydroxyethyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-1-ethyl-N-(2-hydroxyethyl)pyrazole-4-carboxamide
• Synonyms: N-{2-[(4-chlorophenyl)thio]ethyl}-1-ethyl-N-(2-hydroxyethyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.573594
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1400886
• LogD (pH = 7.4): 2.1401014
• Log P: 2.1401014
• Molar Refractivity: 106.73 cm^3
• Polarizability: 36.096924 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.97
• LOG S: -4.32
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 8