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

• ChemBase ID: 412105
• Molecular Formular: C17H21N3O
• Molecular Mass: 283.36814
• Monoisotopic Mass: 283.16846231
• SMILES: c1(cn(nc1)C)CN(C(=O)/C=C/c1ccccc1)C(C)C
• Canonical SMILES: CC(N(C(=O)/C=C/c1ccccc1)Cc1cnn(c1)C)C
• InChI: InChI=1S/C17H21N3O/c1-14(2)20(13-16-11-18-19(3)12-16)17(21)10-9-15-7-5-4-6-8-15/h4-12,14H,13H2,1-3H3/b10-9+
• InChIKey: LYKKSJGZQXRSOP-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-phenyl-N-(propan-2-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-isopropyl-N-[(1-methylpyrazol-4-yl)methyl]-3-phenylprop-2-enamide
• Synonyms: (2E)-N-isopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-phenylacrylamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.702131
• LogD (pH = 7.4): 2.702211
• Log P: 2.7022119
• Molar Refractivity: 97.3589 cm^3
• Polarizability: 32.424366 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.14
• LOG S: -3.1
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5