(3E)-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]pent-3-enamide

• ChemBase ID: 625576
• Molecular Formular: C13H21N3O2
• Molecular Mass: 251.32474
• Monoisotopic Mass: 251.16337693
• SMILES: c1(cn(nc1)C)CN(C(=O)C/C=C/C)CCOC
• Canonical SMILES: COCCN(C(=O)C/C=C/C)Cc1cnn(c1)C
• InChI: InChI=1S/C13H21N3O2/c1-4-5-6-13(17)16(7-8-18-3)11-12-9-14-15(2)10-12/h4-5,9-10H,6-8,11H2,1-3H3/b5-4+
• InChIKey: BUOCBSNEUDTAFA-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]pent-3-enamide
• IUPAC Traditional name: (3E)-N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]pent-3-enamide
• Synonyms: (3E)-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]pent-3-enamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.75009257
• LogD (pH = 7.4): 0.75017196
• Log P: 0.750173
• Molar Refractivity: 83.7643 cm^3
• Polarizability: 27.133335 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.75
• LOG S: -1.68
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7