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

• ChemBase ID: 859017
• Molecular Formular: C21H25ClN4O
• Molecular Mass: 384.9024
• Monoisotopic Mass: 384.17168912
• SMILES: n1c(c(cn1c1ccc(cc1)OC)CNCCN(C)C)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCCN(C)C
• InChI: InChI=1S/C21H25ClN4O/c1-25(2)13-12-23-14-16-15-26(17-8-10-18(27-3)11-9-17)24-21(16)19-6-4-5-7-20(19)22/h4-11,15,23H,12-14H2,1-3H3
• InChIKey: IKHZVHKBIOVGSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.10504944
• LogD (pH = 7.4): 2.1737275
• Log P: 4.1155066
• Molar Refractivity: 111.719 cm^3
• Polarizability: 45.048687 Å^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.46
• LOG S: -3.54
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 6