1-ethyl-N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-3,5-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 674788
• Molecular Formular: C16H23N3O2S
• Molecular Mass: 321.43772
• Monoisotopic Mass: 321.15109799
• SMILES: c1(c(nn(c1C)CC)C)C(=O)NCCCSCc1occc1
• Canonical SMILES: CCn1nc(c(c1C)C(=O)NCCCSCc1ccco1)C
• InChI: InChI=1S/C16H23N3O2S/c1-4-19-13(3)15(12(2)18-19)16(20)17-8-6-10-22-11-14-7-5-9-21-14/h5,7,9H,4,6,8,10-11H2,1-3H3,(H,17,20)
• InChIKey: VXHSEXDSGIZMFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-3,5-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-ethyl-N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-3,5-dimethylpyrazole-4-carboxamide
• Synonyms: 1-ethyl-N-{3-[(2-furylmethyl)thio]propyl}-3,5-dimethyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.847576
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6959711
• LogD (pH = 7.4): 1.6964264
• Log P: 1.6964324
• Molar Refractivity: 102.4703 cm^3
• Polarizability: 34.003036 Å^3
• Polar Surface Area: 60.06 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: 2.64
• LOG S: -3.8
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 8