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

• ChemBase ID: 734505
• Molecular Formular: C22H22ClN5O
• Molecular Mass: 407.89598
• Monoisotopic Mass: 407.15128803
• SMILES: n1c(c(cn1c1ccc(cc1)OC)CNCCn1nccc1)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCCn1cccn1
• InChI: InChI=1S/C22H22ClN5O/c1-29-19-9-7-18(8-10-19)28-16-17(15-24-12-14-27-13-4-11-25-27)22(26-28)20-5-2-3-6-21(20)23/h2-11,13,16,24H,12,14-15H2,1H3
• InChIKey: DCJAQZCZOLEDQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3186723
• LogD (pH = 7.4): 2.8329818
• Log P: 4.326443
• Molar Refractivity: 126.6923 cm^3
• Polarizability: 46.133705 Å^3
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.42
• LOG S: -5.32
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 7