[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine

• ChemBase ID: 601127
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: c1(c(nn(c1C)CC)C)C(NCc1c(OCC(=C)C)c(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1OCC(=C)C)CNC(c1c(C)nn(c1C)CC)C
• InChI: InChI=1S/C21H31N3O2/c1-8-24-17(6)20(16(5)23-24)15(4)22-12-18-10-9-11-19(25-7)21(18)26-13-14(2)3/h9-11,15,22H,2,8,12-13H2,1,3-7H3
• InChIKey: BZWIUTMKONBEAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• IUPAC Traditional name: [1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• Synonyms: 1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]benzyl}ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9740929
• LogD (pH = 7.4): 2.7088413
• Log P: 3.447511
• Molar Refractivity: 118.1017 cm^3
• Polarizability: 41.22728 Å^3
• Polar Surface Area: 48.31 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.89
• LOG S: -3.27
• Polar Surface Area: 48.31 Å^2
• Rotatable Bonds: 9