N-[1-({[2-(methylsulfanyl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-2-phenoxyacetamide

• ChemBase ID: 355159
• Molecular Formular: C16H20N4O3S
• Molecular Mass: 348.42
• Monoisotopic Mass: 348.12561152
• SMILES: n1(ncc(c1)NC(=O)COc1ccccc1)CC(=O)NCCSC
• Canonical SMILES: CSCCNC(=O)Cn1ncc(c1)NC(=O)COc1ccccc1
• InChI: InChI=1S/C16H20N4O3S/c1-24-8-7-17-15(21)11-20-10-13(9-18-20)19-16(22)12-23-14-5-3-2-4-6-14/h2-6,9-10H,7-8,11-12H2,1H3,(H,17,21)(H,19,22)
• InChIKey: LMBPAQGLVDOGDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-({[2-(methylsulfanyl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-2-phenoxyacetamide
• IUPAC Traditional name: N-[1-({[2-(methylsulfanyl)ethyl]carbamoyl}methyl)pyrazol-4-yl]-2-phenoxyacetamide
• Synonyms: N-[1-(2-{[2-(methylthio)ethyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]-2-phenoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.102788
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8427876
• LogD (pH = 7.4): 0.8427236
• Log P: 0.8428057
• Molar Refractivity: 105.7159 cm^3
• Polarizability: 35.797283 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.36
• LOG S: -3.92
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 8