(3E)-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]hex-3-enamide

• ChemBase ID: 652105
• Molecular Formular: C16H27N3O
• Molecular Mass: 277.40508
• Monoisotopic Mass: 277.2154125
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)C/C=C/CC)C(C)C
• Canonical SMILES: CC/C=C/CC(=O)N(C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C16H27N3O/c1-7-8-9-10-16(20)19(12(2)3)11-15-13(4)17-18(6)14(15)5/h8-9,12H,7,10-11H2,1-6H3/b9-8+
• InChIKey: VGHYCKWJGQWEEV-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]hex-3-enamide
• IUPAC Traditional name: (3E)-N-isopropyl-N-[(trimethylpyrazol-4-yl)methyl]hex-3-enamide
• Synonyms: (3E)-N-isopropyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]hex-3-enamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3439603
• LogD (pH = 7.4): 2.3460054
• Log P: 2.3460317
• Molar Refractivity: 96.2304 cm^3
• Polarizability: 31.799355 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.19
• LOG S: -3.09
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6