N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-2-(prop-2-en-1-ylsulfanyl)propanamide

• ChemBase ID: 836368
• Molecular Formular: C17H29N3O2S
• Molecular Mass: 339.49606
• Monoisotopic Mass: 339.19804818
• SMILES: c1(c(n(nc1C)CC)C)CN(C(=O)C(SCC=C)C)CCOC
• Canonical SMILES: COCCN(C(=O)C(SCC=C)C)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C17H29N3O2S/c1-7-11-23-15(5)17(21)19(9-10-22-6)12-16-13(3)18-20(8-2)14(16)4/h7,15H,1,8-12H2,2-6H3
• InChIKey: MEIAWYGIBMVYRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-2-(prop-2-en-1-ylsulfanyl)propanamide
• IUPAC Traditional name: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)-2-(prop-2-en-1-ylsulfanyl)propanamide
• Synonyms: 2-(allylthio)-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.018033
• LogD (pH = 7.4): 2.0199473
• Log P: 2.0199716
• Molar Refractivity: 109.4946 cm^3
• Polarizability: 37.401672 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.33
• LOG S: -3.66
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 10