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

• ChemBase ID: 485478
• Molecular Formular: C24H26ClN5O
• Molecular Mass: 435.94914
• Monoisotopic Mass: 435.18258816
• SMILES: n1c(c(cn1c1ccc(cc1)OC)CNC(c1c(nn(c1)C)C)C)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNC(c1cn(nc1C)C)C
• InChI: InChI=1S/C24H26ClN5O/c1-16(22-15-29(3)27-17(22)2)26-13-18-14-30(19-9-11-20(31-4)12-10-19)28-24(18)21-7-5-6-8-23(21)25/h5-12,14-16,26H,13H2,1-4H3
• InChIKey: OPLJMCGEHMFVFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9894824
• LogD (pH = 7.4): 3.6616614
• Log P: 4.7971406
• Molar Refractivity: 136.2262 cm^3
• Polarizability: 49.737267 Å^3
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.88
• LOG S: -6.06
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 6