[(1-ethyl-1H-pyrazol-4-yl)methyl][(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]methylamine

• ChemBase ID: 651460
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: c1(cn(nc1)CC)CN(C/C=C/c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)/C=C/CN(Cc1cnn(c1)CC)C
• InChI: InChI=1S/C17H23N3O/c1-4-20-14-16(12-18-20)13-19(2)11-5-6-15-7-9-17(21-3)10-8-15/h5-10,12,14H,4,11,13H2,1-3H3/b6-5+
• InChIKey: XWCHPVWSUKVTHA-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-ethyl-1H-pyrazol-4-yl)methyl][(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]methylamine
• IUPAC Traditional name: [(1-ethylpyrazol-4-yl)methyl][(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]methylamine
• Synonyms: (2E)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-N-methylprop-2-en-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6021523
• LogD (pH = 7.4): 2.332215
• Log P: 2.876028
• Molar Refractivity: 99.6471 cm^3
• Polarizability: 33.43013 Å^3
• Polar Surface Area: 30.29 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: 2.99
• LOG S: -2.83
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 7