{[4-ethoxy-3-(prop-2-en-1-yl)phenyl]methyl}(methyl)(1H-pyrazol-5-ylmethyl)amine

• ChemBase ID: 863033
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: c1([nH]ncc1)CN(Cc1cc(c(cc1)OCC)CC=C)C
• Canonical SMILES: C=CCc1cc(ccc1OCC)CN(Cc1ccn[nH]1)C
• InChI: InChI=1S/C17H23N3O/c1-4-6-15-11-14(7-8-17(15)21-5-2)12-20(3)13-16-9-10-18-19-16/h4,7-11H,1,5-6,12-13H2,2-3H3,(H,18,19)
• InChIKey: RTFMMXBPEXAVGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-ethoxy-3-(prop-2-en-1-yl)phenyl]methyl}(methyl)(1H-pyrazol-5-ylmethyl)amine
• IUPAC Traditional name: {[4-ethoxy-3-(prop-2-en-1-yl)phenyl]methyl}(methyl)(2H-pyrazol-3-ylmethyl)amine
• Synonyms: (3-allyl-4-ethoxybenzyl)methyl(1H-pyrazol-5-ylmethyl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.998337
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3217932
• LogD (pH = 7.4): 2.8879359
• Log P: 3.1610081
• Molar Refractivity: 88.2773 cm^3
• Polarizability: 33.4331 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.36
• LOG S: -3.15
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 8