[2-(2-chlorophenyl)ethyl]({[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase ID: 369923
• Molecular Formular: C20H22ClN3O2
• Molecular Mass: 371.86058
• Monoisotopic Mass: 371.14005464
• SMILES: c1(c2c(cc(cc2)OC)OC)c(c[nH]n1)CNCCc1c(Cl)cccc1
• Canonical SMILES: COc1cc(OC)ccc1c1n[nH]cc1CNCCc1ccccc1Cl
• InChI: InChI=1S/C20H22ClN3O2/c1-25-16-7-8-17(19(11-16)26-2)20-15(13-23-24-20)12-22-10-9-14-5-3-4-6-18(14)21/h3-8,11,13,22H,9-10,12H2,1-2H3,(H,23,24)
• InChIKey: UQRCJEUMFWDZQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2-chlorophenyl)ethyl]({[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC Traditional name: [2-(2-chlorophenyl)ethyl]({[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl})amine
• Synonyms: 2-(2-chlorophenyl)-N-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.313017
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.98456746
• LogD (pH = 7.4): 2.0023546
• Log P: 4.170691
• Molar Refractivity: 104.8564 cm^3
• Polarizability: 41.55223 Å^3
• Polar Surface Area: 59.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.68
• LOG S: -3.35
• Polar Surface Area: 59.17 Å^2
• Rotatable Bonds: 6