{[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(prop-2-en-1-yl)amine

• ChemBase ID: 820230
• Molecular Formular: C20H20ClN3O
• Molecular Mass: 353.8453
• Monoisotopic Mass: 353.12948996
• SMILES: n1c(c(cn1c1ccc(cc1)OC)CNCC=C)c1c(Cl)cccc1
• Canonical SMILES: C=CCNCc1cn(nc1c1ccccc1Cl)c1ccc(cc1)OC
• InChI: InChI=1S/C20H20ClN3O/c1-3-12-22-13-15-14-24(16-8-10-17(25-2)11-9-16)23-20(15)18-6-4-5-7-19(18)21/h3-11,14,22H,1,12-13H2,2H3
• InChIKey: FOKSSNGTPHMGMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(prop-2-en-1-yl)amine
• IUPAC Traditional name: {[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}(prop-2-en-1-yl)amine
• Synonyms: N-{[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-propen-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8191316
• LogD (pH = 7.4): 3.3316984
• Log P: 4.828112
• Molar Refractivity: 102.8626 cm^3
• Polarizability: 41.44739 Å^3
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.86
• LOG S: -4.61
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 6